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 OrderingUnknown |
Formation Energy / Atom-0.548 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. |
Density7.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoP + Mo3P |
Band Gap0.016 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 356.2 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 118.7 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 79.2 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 325.4 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 277.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.3 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 195.2 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 118.7 |
| GaN (mp-804) | <1 0 1> | <0 1 1> | 76.2 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 158.3 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 158.3 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 316.6 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 356.2 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 356.2 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 158.3 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 237.5 |
| BN (mp-984) | <1 0 1> | <0 1 1> | 304.7 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 277.1 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 260.3 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 197.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 277.1 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 195.2 |
| MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 277.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 158.3 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 237.5 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 277.1 |
| Te2W (mp-22693) | <0 0 1> | <0 1 1> | 152.3 |
| Te2W (mp-22693) | <0 1 0> | <0 1 0> | 325.4 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 197.9 |
| Te2W (mp-22693) | <1 0 1> | <0 0 1> | 197.9 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 277.1 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 277.1 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 197.9 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 197.9 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 158.3 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 195.2 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 356.2 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 356.2 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 356.2 |
| Mg (mp-153) | <0 0 1> | <0 1 0> | 195.2 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 118.7 |
| Mg (mp-153) | <1 1 1> | <0 1 1> | 152.3 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 197.9 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 237.5 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 356.2 |
| LaF3 (mp-905) | <1 1 0> | <0 0 1> | 277.1 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 356.2 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 197.9 |
| SiC (mp-7631) | <1 0 0> | <0 1 0> | 195.2 |
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 |
|---|---|---|---|
| BaDy2CuO5 (mp-22550) | 0.6642 | 0.030 | 4 |
| AgBi2S3Cl (mp-558368) | 0.6723 | 0.007 | 4 |
| BaEr2CuO5 (mp-505808) | 0.6664 | 0.035 | 4 |
| BaHo2CuO5 (mp-17878) | 0.6743 | 0.033 | 4 |
| BaSm2CuO5 (mp-21568) | 0.6760 | 0.028 | 4 |
| Ti9O10 (mp-32813) | 0.6611 | 0.169 | 2 |
| Er2S3 (mp-2234) | 0.7262 | 0.000 | 2 |
| Y2S3 (mp-541289) | 0.7233 | 0.000 | 2 |
| Ti2O3 (mp-776456) | 0.6998 | 0.070 | 2 |
| Ho2S3 (mp-878) | 0.7242 | 0.000 | 2 |
| Ca2SnS4 (mp-866496) | 0.6267 | 0.290 | 3 |
| La8Nb7S22 (mp-28507) | 0.5687 | 0.000 | 3 |
| Nd6Nb5S16 (mp-556107) | 0.6552 | 0.000 | 3 |
| Na2CuF4 (mp-3237) | 0.6289 | 0.000 | 3 |
| Sr3La4O9 (mp-757624) | 0.6251 | 0.058 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: P Mo_pv |
Final Energy/Atom-9.0719 eV |
Corrected Energy-508.0241 eV
-508.0241 eV = -508.0241 eV (uncorrected energy)
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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)