mp-30548: TlBF4 (orthorhombic, Pnma, 62)

material

TlBF₄

ID:

mp-30548

DOI:

10.17188/1204943

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Similar Structures
Calculation Summary
User Data
Provenance/Citation

Tags: Thallium tetrafluoroborate

Material Details

Final Magnetic Moment -0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering Unknown
Formation Energy / Atom -2.949 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.000 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 4.82 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 5.757 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin Pnma [62]
Hall -P 2ac 2n
Point Group mmm
Crystal System orthorhombic

Band Structure

Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

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3 eV

FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.

substrate material	substrate orientation	film orientation	MCIA^† [Å²]
AlN (mp-661)	<0 0 1>	<0 1 0>	269.0
AlN (mp-661)	<1 0 1>	<0 0 1>	345.4
AlN (mp-661)	<1 1 0>	<0 0 1>	302.2
AlN (mp-661)	<1 1 1>	<0 1 0>	322.8
CeO₂ (mp-20194)	<1 0 0>	<1 0 1>	245.1
GaAs (mp-2534)	<1 1 0>	<0 1 1>	138.0
AlN (mp-661)	<1 0 0>	<0 1 0>	107.6
GaN (mp-804)	<0 0 1>	<1 0 0>	208.1
GaN (mp-804)	<1 0 0>	<0 0 1>	302.2
GaN (mp-804)	<1 0 1>	<0 1 0>	322.8
GaN (mp-804)	<1 1 0>	<0 1 0>	322.8
GaN (mp-804)	<1 1 1>	<1 0 1>	245.1
SiO₂ (mp-6930)	<1 0 0>	<0 0 1>	302.2
SiO₂ (mp-6930)	<1 1 1>	<0 1 1>	207.0
GaAs (mp-2534)	<1 0 0>	<0 0 1>	129.5
KCl (mp-23193)	<1 1 0>	<1 1 0>	175.6
DyScO₃ (mp-31120)	<0 0 1>	<0 0 1>	129.5
DyScO₃ (mp-31120)	<1 0 1>	<0 0 1>	172.7
InAs (mp-20305)	<1 1 0>	<1 0 1>	163.4
ZnSe (mp-1190)	<1 1 0>	<0 1 1>	138.0
DyScO₃ (mp-31120)	<1 0 0>	<0 1 1>	138.0
DyScO₃ (mp-31120)	<1 1 0>	<1 0 1>	245.1
ZnSe (mp-1190)	<1 0 0>	<0 0 1>	129.5
KTaO₃ (mp-3614)	<1 0 0>	<0 0 1>	129.5
KTaO₃ (mp-3614)	<1 1 0>	<0 1 1>	69.0
CdS (mp-672)	<1 1 0>	<1 0 0>	208.1
Te₂W (mp-22693)	<0 0 1>	<1 1 1>	195.7
CdS (mp-672)	<0 0 1>	<0 0 1>	215.9
CdS (mp-672)	<1 0 0>	<0 1 0>	322.8
CdS (mp-672)	<1 1 1>	<1 0 0>	208.1
LiF (mp-1138)	<1 0 0>	<0 1 0>	269.0
LiF (mp-1138)	<1 1 0>	<0 1 1>	69.0
Te₂Mo (mp-602)	<0 0 1>	<0 0 1>	302.2
Te₂Mo (mp-602)	<1 1 0>	<1 0 0>	277.5
Ag (mp-124)	<1 1 0>	<0 0 1>	172.7
TePb (mp-19717)	<1 0 0>	<1 1 0>	87.8
Te₂Mo (mp-602)	<1 0 0>	<1 0 1>	163.4
Ag (mp-124)	<1 0 0>	<0 1 1>	69.0
GaSe (mp-1943)	<1 0 0>	<0 0 1>	129.5
GaSe (mp-1943)	<1 0 1>	<0 1 0>	215.2
Ag (mp-124)	<1 1 1>	<0 0 1>	302.2
GaSe (mp-1943)	<0 0 1>	<0 0 1>	302.2
BN (mp-984)	<0 0 1>	<1 0 0>	277.5
BN (mp-984)	<1 0 0>	<0 0 1>	172.7
BN (mp-984)	<1 0 1>	<0 0 1>	302.2
LiNbO₃ (mp-3731)	<0 0 1>	<0 0 1>	215.9
LiNbO₃ (mp-3731)	<1 1 1>	<1 1 0>	263.4
Bi₂Se₃ (mp-541837)	<0 0 1>	<0 0 1>	215.9
MoS₂ (mp-1434)	<0 0 1>	<1 0 1>	245.1
LiNbO₃ (mp-3731)	<1 1 0>	<1 1 0>	263.4

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
PrSClO₄ (mp-555237)	0.6319	0.000	4
KPr(SO₄)₂ (mp-554057)	0.5627	0.000	4
LaSClO₄ (mp-559820)	0.6163	0.000	4
KNd(SO₄)₂ (mp-865975)	0.5397	0.016	4
KNd(SO₄)₂ (mp-558777)	0.6432	0.003	4
CrO₃ (mp-772550)	0.7359	0.047	2
SiI₂ (mp-567711)	0.6991	0.026	2
CCl₄ (mp-1004532)	0.6907	0.000	2
KBF₄ (mp-4929)	0.2095	0.000	3
InBF₄ (mp-8586)	0.1518	0.000	3
RbBF₄ (mp-3032)	0.0681	0.000	3
RbClO₄ (mp-28433)	0.2049	0.000	3
CsClO₄ (mp-30206)	0.2621	0.000	3
PSN(Cl₂O)₂ (mp-557775)	0.7215	0.125	5

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points 8	U Values --
Pseudopotentials VASP PAW: Tl_d B F	Final Energy/Atom -5.4036 eV
Corrected Energy -129.6856 eV How do we arrive at this value? -129.6856 eV = -129.6856 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:

Ivano Castelli

name	conditions	value	ref
band gap	type indirect method Kohn-Sham functional GLLB-SC	6.89 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type direct method Kohn-Sham functional GLLB-SC	6.91 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type indirect method quasiparticle functional GLLB-SC	9.76 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type direct method quasiparticle functional GLLB-SC	9.77 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
derivative discontinuity	functional GLLB-SC	2.87 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }

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ICSD IDs

300222

Submitted by

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

material

TlBF4

ID:

mp-30548

DOI:

10.17188/1204943

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Band Structure

Density of States

X-Ray Absorption Spectra

Substrates

Elasticity

Similar Structures

Calculation Summary

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

User Data

dtu

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

JSON History

BibTex Citation

ICSD IDs

Submitted by

TlBF₄