material

Ba(AlTe2)2

ID:

mp-38394

DOI:

10.17188/1207515


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
-0.890 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.008 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
4.58 g/cm3

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

Decomposes To
Ba(AlTe2)2
Band Gap
1.505 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
I422 [97]
Hall
I 4 2
Point Group
422
Crystal System
tetragonal

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]
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.001 95.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.002 151.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.010 151.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.015 151.2
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.015 175.7
BN (mp-984) <0 0 1> <1 0 0> 0.016 175.7
C (mp-66) <1 1 1> <1 0 0> 0.020 175.7
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.020 151.2
Mg (mp-153) <1 1 0> <1 0 1> 0.023 286.9
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.023 234.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.024 175.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.024 248.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.030 75.6
Si (mp-149) <1 0 0> <0 0 1> 0.032 151.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.035 151.2
Ge (mp-32) <1 0 0> <0 0 1> 0.035 302.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.036 302.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.037 75.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.057 75.6
GaTe (mp-542812) <0 0 1> <1 1 1> 0.059 224.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.067 302.4
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.069 286.9
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.086 286.9
GaN (mp-804) <0 0 1> <1 0 1> 0.087 286.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.091 302.4
GaN (mp-804) <1 1 0> <1 0 1> 0.102 286.9
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.103 286.9
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.113 224.3
AlN (mp-661) <1 0 0> <1 1 0> 0.116 248.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.116 82.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.116 75.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.117 302.4
CdS (mp-672) <1 0 0> <1 0 1> 0.124 286.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.140 75.6
CdS (mp-672) <1 1 0> <1 1 0> 0.161 248.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.164 151.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.164 292.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.165 226.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.169 175.7
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.171 191.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.172 175.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.172 75.6
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.173 286.9
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.174 302.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.175 175.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.176 165.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.178 248.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.179 248.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.182 248.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.185 226.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
54 13 13 0 0 0
13 32 14 0 0 0
13 14 32 0 0 0
0 0 0 11 0 0
0 0 0 0 15 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
21.1 -5.9 -5.9 0 0 0
-5.9 41.7 -16.7 0 0 0
-5.9 -16.7 41.7 0 0 0
0 0 0 92.5 0 0
0 0 0 0 68.1 0
0 0 0 0 0 68.1
Shear Modulus GV
13 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Al Ba_sv Te
Final Energy/Atom
-4.0319 eV
Corrected Energy
-28.2234 eV
-28.2234 eV = -28.2234 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)