material

NaTl2GaF6

ID:

mp-989561

DOI:

10.17188/1316860


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
Non-magnetic
Formation Energy / Atom
-2.671 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
6.50 g/cm3

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

Decomposes To
Stable
Band Gap
4.391 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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%)

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:

0 eV
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]
CeO2 (mp-20194) <1 0 0> <1 0 0> 146.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 220.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 103.8
InAs (mp-20305) <1 0 0> <1 0 0> 73.4
InAs (mp-20305) <1 1 0> <1 1 0> 103.8
GaAs (mp-2534) <1 0 0> <1 0 0> 293.6
CdS (mp-672) <1 0 1> <1 0 0> 293.6
Te2W (mp-22693) <0 1 1> <1 0 0> 293.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 220.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 293.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 146.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 207.6
Ag (mp-124) <1 0 0> <1 0 0> 293.6
Al (mp-134) <1 0 0> <1 0 0> 146.8
Al (mp-134) <1 1 0> <1 1 0> 207.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 220.2
TeO2 (mp-2125) <0 1 0> <1 1 0> 207.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 293.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 207.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 293.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 73.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 103.8
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 127.1
MgO (mp-1265) <1 0 0> <1 0 0> 73.4
MgO (mp-1265) <1 1 0> <1 1 0> 103.8
MgO (mp-1265) <1 1 1> <1 1 1> 127.1
C (mp-66) <1 1 1> <1 0 0> 220.2
PbS (mp-21276) <1 0 0> <1 0 0> 73.4
PbS (mp-21276) <1 1 0> <1 1 0> 103.8
GaP (mp-2490) <1 0 0> <1 0 0> 146.8
InP (mp-20351) <1 0 0> <1 0 0> 73.4
InP (mp-20351) <1 1 0> <1 1 0> 103.8
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 254.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 293.6
Si (mp-149) <1 0 0> <1 0 0> 146.8
Au (mp-81) <1 0 0> <1 0 0> 293.6
NaCl (mp-22862) <1 0 0> <1 0 0> 293.6
CaCO3 (mp-3953) <0 0 1> <1 0 0> 220.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 293.6
CsI (mp-614603) <1 0 0> <1 0 0> 293.6
ZnO (mp-2133) <1 1 1> <1 0 0> 293.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 73.4
Ni (mp-23) <1 1 0> <1 1 0> 103.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 146.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 207.6
CaCO3 (mp-3953) <1 1 0> <1 0 0> 146.8
CdWO4 (mp-19387) <1 0 0> <1 1 1> 127.1
TiO2 (mp-390) <0 0 1> <1 0 0> 73.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 293.6
ZnO (mp-2133) <1 0 1> <1 0 0> 220.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 117 117 0 0 0
117 113 117 0 0 0
117 117 113 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
-185.8 94.3 94.3 -0.0 0.0 0.0
94.3 -185.8 94.3 0.0 -0.0 -0.0
94.3 94.3 -185.8 0.0 0.0 0.0
-0.0 0.0 0.0 58.0 0.0 -0.0
0.0 -0.0 0.0 0.0 58.0 -0.0
0.0 -0.0 -0.0 -0.0 -0.0 58.0
Shear Modulus GV
10 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
-5 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
-14.10
Poisson's Ratio
0.49

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs3CeF6 (mp-632715) 0.0686 0.000 3
K3WF6 (mp-555403) 0.0657 0.000 3
K3MoF6 (mp-553896) 0.0372 0.000 3
K3MoF6 (mp-642159) 0.0315 0.000 3
CsTlF3 (mp-1078203) 0.0205 0.000 3
Cs2RbInBr6 (mp-996941) 0.0003 0.000 4
Ba2NaReO6 (mp-6798) 0.0079 0.000 4
KRb2MoF6 (mp-554168) 0.0000 0.000 4
Cs2KScCl6 (mp-571124) 0.0001 0.000 4
KTl2MoF6 (mp-560959) 0.0036 0.000 4
Ca3Sb2 (mp-1013546) 0.5667 0.379 2
Ba3Sb2 (mp-1013582) 0.5667 0.415 2
Ca3Bi2 (mp-1013735) 0.5667 0.366 2
Sr3Sb2 (mp-1013583) 0.5667 0.379 2
Ni4N (mp-20839) 0.5667 2.017 2
Ba16Tb8Nb5(SnO16)3 (mp-677468) 0.3717 0.013 5
K2NaNb(OF2)2 (mp-684816) 0.2777 0.087 5
BaSrLaBiO6 (mp-40802) 0.3094 0.289 5
BaLiLaTeO6 (mp-40189) 0.3804 0.006 5
Ba20Y10Cu(Ru3O20)3 (mp-686442) 0.2848 0.003 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Na_pv Tl_d Ga_d F
Final Energy/Atom
-4.4321 eV
Corrected Energy
-44.3206 eV
-44.3206 eV = -44.3206 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)