material

BaTe

ID:

mp-1000

DOI:

10.17188/1184814


Tags: Barium telluride

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
-1.789 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
4.94 g/cm3

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

Decomposes To
Stable
Band Gap
1.593 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 ↑ ↓

  • 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ge (mp-32) <1 0 0> <1 0 0> -0.149 251.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> -0.138 100.5
CdS (mp-672) <0 0 1> <1 0 0> -0.127 150.8
GaAs (mp-2534) <1 0 0> <1 0 0> -0.126 251.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> -0.117 150.8
InAs (mp-20305) <1 0 0> <1 0 0> -0.113 201.1
ZnSe (mp-1190) <1 0 0> <1 0 0> -0.113 251.3
TbScO3 (mp-31119) <0 1 1> <1 1 0> -0.113 213.3
ZnTe (mp-2176) <1 0 0> <1 0 0> -0.109 201.1
CeO2 (mp-20194) <1 0 0> <1 0 0> -0.107 251.3
Si (mp-149) <1 0 0> <1 0 0> -0.105 251.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> -0.090 201.1
DyScO3 (mp-31120) <0 1 1> <1 1 0> -0.081 213.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> -0.074 251.3
CdSe (mp-2691) <1 0 0> <1 0 0> -0.074 201.1
YVO4 (mp-19133) <0 0 1> <1 0 0> -0.071 50.3
YVO4 (mp-19133) <1 0 1> <1 0 0> -0.069 201.1
GaSb (mp-1156) <1 0 0> <1 0 0> -0.067 201.1
Mg (mp-153) <1 1 1> <1 0 0> -0.063 251.3
PbSe (mp-2201) <1 0 0> <1 0 0> -0.059 201.1
LaF3 (mp-905) <1 0 0> <1 1 0> -0.058 213.3
GaP (mp-2490) <1 0 0> <1 0 0> -0.056 251.3
Te2W (mp-22693) <0 0 1> <1 1 0> -0.054 284.3
GdScO3 (mp-5690) <0 1 1> <1 1 0> -0.051 284.3
Cu (mp-30) <1 1 0> <1 0 0> -0.050 251.3
CaF2 (mp-2741) <1 0 0> <1 0 0> -0.045 251.3
TiO2 (mp-2657) <0 0 1> <1 0 0> -0.045 201.1
NaCl (mp-22862) <1 0 0> <1 0 0> -0.045 251.3
AlN (mp-661) <1 1 0> <1 1 0> -0.044 213.3
BaTiO3 (mp-5986) <1 1 1> <1 0 0> -0.037 251.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> -0.037 251.3
NaCl (mp-22862) <1 1 1> <1 1 0> -0.036 284.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> -0.031 251.3
SiC (mp-11714) <1 0 0> <1 1 0> -0.022 213.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> -0.020 251.3
Ni (mp-23) <1 0 0> <1 0 0> -0.020 50.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> -0.019 251.3
TiO2 (mp-390) <0 0 1> <1 0 0> -0.018 251.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> -0.018 251.3
BaF2 (mp-1029) <1 0 0> <1 0 0> -0.015 201.1
KCl (mp-23193) <1 0 0> <1 0 0> -0.013 201.1
CsI (mp-614603) <1 0 0> <1 0 0> -0.013 251.3
C (mp-66) <1 0 0> <1 0 0> -0.013 50.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> -0.011 150.8
CdS (mp-672) <1 1 0> <1 1 0> -0.009 142.2
MgF2 (mp-1249) <0 0 1> <1 0 0> -0.009 201.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> -0.008 251.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> -0.005 251.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> -0.004 251.3
SiC (mp-8062) <1 0 0> <1 0 0> -0.003 251.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-9 2 2 0 0 0
2 -9 2 0 0 0
2 2 -9 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
-136 -42.7 -42.7 0 0 0
-42.7 -136 -42.7 0 0 0
-42.7 -42.7 -136 0 0 0
0 0 0 109.2 0 0
0 0 0 0 109.2 0
0 0 0 0 0 109.2
Shear Modulus GV
3 GPa
Bulk Modulus KV
-2 GPa
Shear Modulus GR
-109 GPa
Bulk Modulus KR
-2 GPa
Shear Modulus GVRH
-53 GPa
Bulk Modulus KVRH
-2 GPa
Elastic Anisotropy
-5.15
Poisson's Ratio
-0.88

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Te Ba_sv
Final Energy/Atom
-4.3237 eV
Corrected Energy
-8.6473 eV
-8.6473 eV = -8.6473 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29152
  • 43656
  • 616163
  • 616165

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)