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-0.261 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density6.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo |
Band Gap0.000 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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> | <1 0 0> | 216.9 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 133.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 216.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 271.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 54.2 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 178.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 66.6 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 271.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 22.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 244.2 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 162.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 59.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 244.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 216.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 271.1 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 271.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 230.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 271.1 |
C (mp-66) | <1 1 1> | <1 0 0> | 271.1 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 66.6 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 297.2 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 197.8 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 199.8 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 216.9 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 271.1 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 237.7 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 271.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 271.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 111.0 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 271.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 297.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 310.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 244.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 244.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 271.1 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 271.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 297.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 271.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 297.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 177.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 297.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 271.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 288.6 |
Au (mp-81) | <1 0 0> | <1 0 1> | 297.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 1> | 297.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 155.4 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 271.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 297.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 216.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 66.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
6 | 4 | 2 | 0 | -0 | 0 |
4 | 81 | 42 | 0 | 1 | 0 |
2 | 42 | 125 | 0 | -0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
-0 | 1 | -0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
178.9 | -8.4 | -0.5 | 0 | 30.3 | 0 |
-8.4 | 15.6 | -5.1 | 0 | -10.4 | 0 |
-0.5 | -5.1 | 9.8 | 0 | 5.6 | 0 |
0 | 0 | 0 | 23.6 | 0 | -2.2 |
30.3 | -10.4 | 5.6 | 0 | 712.2 | 0 |
0 | 0 | 0 | -2.2 | 0 | 322.4 |
Shear Modulus GV20 GPa |
Bulk Modulus KV34 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy27.34 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbTe4Ir (mp-505164) | 0.5758 | 0.000 | 3 |
TaTe4Ir (mp-17287) | 0.5585 | 0.000 | 3 |
Sb2MoSe (mp-29912) | 0.6562 | 0.000 | 3 |
LaNdI4 (mp-569670) | 0.6496 | 0.105 | 3 |
LaSmI4 (mp-570477) | 0.6084 | 0.113 | 3 |
ZrI2 (mp-570506) | 0.2764 | 0.000 | 2 |
ZrI2 (mp-571279) | 0.2922 | 0.000 | 2 |
Te2W (mp-22693) | 0.1264 | 0.000 | 2 |
NbTe4 (mp-20196) | 0.5802 | 0.015 | 2 |
TaTe4 (mp-22817) | 0.5689 | 0.014 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv |
Final Energy/Atom-5.9713 eV |
Corrected Energy-75.0320 eV
Uncorrected energy = -71.6560 eV
Composition-based energy adjustment (-0.422 eV/atom x 8.0 atoms) = -3.3760 eV
Corrected energy = -75.0320 eV
|
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)