Final Magnetic Moment0.990 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.095 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoO2 + MoCl2 + TeCl4 + Te |
Band Gap1.226 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 236.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 236.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 236.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 236.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 175.8 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 160.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 157.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 234.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 87.9 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 263.7 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 236.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 157.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 117.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 155.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 117.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 236.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 236.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 236.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 236.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 -1> | 160.3 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 134.1 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 263.7 |
LaF3 (mp-905) | <0 0 1> | <1 0 -1> | 87.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 157.8 |
LaF3 (mp-905) | <1 1 0> | <1 0 -1> | 87.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 236.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 236.6 |
C (mp-66) | <1 0 0> | <1 0 1> | 179.5 |
C (mp-66) | <1 1 0> | <1 0 1> | 179.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 78.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 78.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 263.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 236.6 |
SiC (mp-11714) | <0 0 1> | <1 0 -1> | 263.7 |
SiC (mp-11714) | <1 0 1> | <1 0 -1> | 263.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 236.6 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 234.5 |
WS2 (mp-224) | <1 1 0> | <0 1 1> | 155.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 -1> | 263.7 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 315.5 |
C (mp-48) | <0 0 1> | <1 0 -1> | 263.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 157.8 |
GaTe (mp-542812) | <1 0 0> | <0 1 0> | 134.1 |
SiC (mp-8062) | <1 1 0> | <1 1 -1> | 160.3 |
SiC (mp-8062) | <1 1 1> | <0 1 0> | 134.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 -1> | 263.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 -1> | 87.9 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 236.6 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 78.9 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 263.7 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Re2Cl7O3 (mp-672376) | 0.6417 | 0.000 | 3 |
VOF3 (mp-764274) | 0.6940 | 0.011 | 3 |
VOF3 (mp-765770) | 0.6723 | 0.021 | 3 |
ReCl3O2 (mp-607436) | 0.6478 | 0.000 | 3 |
TcO3F (mp-555390) | 0.7118 | 0.021 | 3 |
BaVOF4 (mp-566751) | 0.6043 | 0.000 | 4 |
TlMo2Cl7O2 (mp-566031) | 0.5717 | 0.021 | 4 |
ReNCl4O3 (mp-647116) | 0.5901 | 0.004 | 4 |
MoSe2Cl4O (mp-671913) | 0.5900 | 0.121 | 4 |
MoSe2Cl4O (mp-683684) | 0.5465 | 0.019 | 4 |
LaO3 (mp-684706) | 0.6755 | 0.527 | 2 |
SCl2 (mp-28128) | 0.7394 | 0.053 | 2 |
BiCl3 (mp-22908) | 0.6629 | 0.000 | 2 |
CsTcNClO4 (mp-556752) | 0.7086 | 0.819 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Te Mo_pv Cl O |
Final Energy/Atom-3.9528 eV |
Corrected Energy-143.4228 eV
-143.4228 eV = -126.4896 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)
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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)