material

TlF

ID:

mp-720

DOI:

10.17188/1287109

Warnings: [?]
  1. Large change in b lattice parameter during relaxation.

Tags: Thallium Fluoride Thallium fluoride - II

Material Details

Final Magnetic Moment
0.000 μB

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
-1.978 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
7.63 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
3.205 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
Pbcm [57]
Hall
-P 2c 2b
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 ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-11714) <1 0 0> <1 1 0> 0.000 250.0
C (mp-66) <1 1 0> <1 0 1> 0.001 144.1
WS2 (mp-224) <1 0 1> <1 0 0> 0.001 185.8
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.001 96.1
Mg (mp-153) <1 0 0> <0 1 0> 0.002 33.4
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.002 185.8
GaN (mp-804) <1 0 0> <0 1 0> 0.002 33.4
C (mp-48) <1 1 0> <1 1 0> 0.002 100.0
C (mp-48) <1 0 0> <1 1 0> 0.002 250.0
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.002 274.2
BN (mp-984) <0 0 1> <1 0 0> 0.003 185.8
Te2W (mp-22693) <0 0 1> <0 1 0> 0.003 66.9
Mg (mp-153) <1 1 0> <0 1 0> 0.003 200.7
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.004 33.4
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.004 117.1
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.004 167.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.004 299.9
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.004 334.4
InAs (mp-20305) <1 0 0> <0 1 1> 0.005 226.2
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.005 152.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.006 299.9
Ag (mp-124) <1 0 0> <1 0 1> 0.006 240.2
ZnTe (mp-2176) <1 0 0> <0 1 1> 0.006 226.2
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.007 234.1
BN (mp-984) <1 1 1> <0 1 1> 0.008 135.7
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.008 181.0
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.008 96.1
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.008 334.4
AlN (mp-661) <0 0 1> <1 0 1> 0.009 240.2
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.009 250.0
Au (mp-81) <1 0 0> <1 0 1> 0.009 240.2
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.009 260.1
SiC (mp-8062) <1 0 0> <0 1 1> 0.010 226.2
GaN (mp-804) <1 0 1> <0 1 1> 0.010 135.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.010 111.5
Ni (mp-23) <1 1 0> <1 1 1> 0.010 175.6
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.010 234.1
Al (mp-134) <1 0 0> <0 0 1> 0.011 213.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.011 111.5
Au (mp-81) <1 1 1> <1 0 1> 0.011 240.2
GaSe (mp-1943) <0 0 1> <1 0 1> 0.011 192.2
Ag (mp-124) <1 1 1> <1 0 1> 0.011 240.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.011 274.2
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.012 144.1
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.012 200.0
CsI (mp-614603) <1 0 0> <1 1 0> 0.012 250.0
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.012 96.1
GaN (mp-804) <1 1 0> <0 1 0> 0.012 200.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.013 111.5
Ag (mp-124) <1 1 0> <1 0 1> 0.013 48.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
6 -0 6 0 0 0
-0 5 -1 0 0 0
6 -1 29 0 0 0
0 0 0 2 0 0
0 0 0 0 9 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
210 5.7 -46.5 0 0 0
5.7 199.3 3.5 0 0 0
-46.5 3.5 45.4 0 0 0
0 0 0 416.2 0 0
0 0 0 0 111.6 0
0 0 0 0 0 1299.2
Shear Modulus GV
5 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
7.86
Poisson's Ratio
0.18

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.88 0.00 -0.00
-0.00 3.79 -0.00
-0.00 0.00 3.74
Dielectric Tensor εij (total)
39.50 -0.00 -0.00
-0.00 15.83 0.00
-0.00 0.00 7.39
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.80
Polycrystalline dielectric constant εpoly
(total)
20.91
Refractive Index n
1.95
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
27
U Values
--
Pseudopotentials
VASP PAW: F Tl_d
Final Energy/Atom
-3.8715 eV
Corrected Energy
-30.9716 eV
-30.9716 eV = -30.9716 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 90992
  • 16113
  • 90994
  • 90995
  • 90996
  • 90997
  • 90998
  • 90999

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)