Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.037 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 eVThe 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. |
Density5.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe3As2 + GeTe |
Band Gap0.733 eVIn 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. |
Hermann MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 309.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 191.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 339.3 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 236.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 177.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 59.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 280.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 103.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 191.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 221.3 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 309.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 309.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 309.8 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 295.0 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 236.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 280.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 280.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 265.5 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 309.8 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 236.0 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 309.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 295.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 103.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 221.3 |
Au (mp-81) | <1 1 0> | <1 0 0> | 170.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 118.0 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 221.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 206.5 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 309.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 221.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 309.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 103.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 59.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 295.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 250.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 295.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 59.0 |
Si (mp-149) | <1 1 0> | <0 0 1> | 295.0 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 59.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 309.8 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 236.0 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 73.8 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 236.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 265.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 103.3 |
C (mp-48) | <1 1 1> | <0 0 1> | 236.0 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 221.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
83 | 19 | 13 | 6 | 0 | 0 |
19 | 83 | 13 | -6 | 0 | 0 |
13 | 13 | 16 | 0 | 0 | 0 |
6 | -6 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 6 |
0 | 0 | 0 | 0 | 6 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15 | -2.5 | -10.2 | -10.7 | 0 | 0 |
-2.5 | 15 | -10.2 | 10.7 | 0 | 0 |
-10.2 | -10.2 | 78.3 | 0 | 0 | 0 |
-10.7 | 10.7 | 0 | 121.8 | 0 | 0 |
0 | 0 | 0 | 0 | 121.8 | -21.5 |
0 | 0 | 0 | 0 | -21.5 | 34.9 |
Shear Modulus GV19 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR16 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH23 GPa |
Elastic Anisotropy4.60 |
Poisson's Ratio0.23 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
59.36 | 0.00 | 0.00 |
0.00 | 59.36 | -0.00 |
0.00 | -0.00 | 28.45 |
Dielectric Tensor εij (total) |
||
---|---|---|
60.15 | 0.00 | 0.00 |
0.00 | 60.15 | -0.00 |
0.00 | -0.00 | 36.46 |
Polycrystalline dielectric constant
εpoly∞
49.06
|
Polycrystalline dielectric constant
εpoly
52.25
|
Refractive Index n7.00 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sb2TeSe2 (mp-8612) | 0.1904 | 0.000 | 3 |
GeTe7As4 (mp-8645) | 0.1648 | 0.011 | 3 |
Bi2Te2S (mp-27910) | 0.2156 | 0.000 | 3 |
Sb2Te2Se (mp-3525) | 0.1652 | 0.000 | 3 |
Bi2Te2Se (mp-29666) | 0.1540 | 0.000 | 3 |
Nb32N27 (mp-685079) | 0.2754 | 0.205 | 2 |
BiSe (mp-27902) | 0.2711 | 0.007 | 2 |
In3Te4 (mp-541885) | 0.3263 | 0.068 | 2 |
Bi2Se3 (mp-541837) | 0.2756 | 0.000 | 2 |
Te3As2 (mp-9897) | 0.1957 | 0.009 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Te As |
Final Energy/Atom-3.8247 eV |
Corrected Energy-26.7729 eV
-26.7729 eV = -26.7729 eV (uncorrected energy)
|
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)