material
Mo3P
ID:
mp-10004
DOI:
10.17188/1184817
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-0.339 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinI42m [121] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- 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%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 0 0> | 239.0 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 108.2 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 239.0 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 135.2 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 291.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.2 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 108.2 |
| GaN (mp-804) | <1 0 0> | <1 1 1> | 118.3 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 239.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 108.2 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 202.8 |
| KCl (mp-23193) | <1 0 0> | <1 1 0> | 202.8 |
| MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 239.0 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 191.2 |
| TeO2 (mp-2125) | <0 1 1> | <1 1 1> | 236.7 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 108.2 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 286.8 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 216.5 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.2 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 191.2 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 135.2 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 291.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 334.6 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 191.2 |
| Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 239.0 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 108.2 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 286.8 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 291.4 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 202.8 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 202.8 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 291.4 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 239.0 |
| PbS (mp-21276) | <1 1 0> | <1 1 0> | 202.8 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 334.6 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 143.4 |
| TbScO3 (mp-31119) | <1 1 1> | <1 0 1> | 216.5 |
| Ni (mp-23) | <1 1 0> | <1 0 0> | 191.2 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 270.4 |
| NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 239.0 |
| NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 108.2 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 270.4 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 239.0 |
| SiC (mp-11714) | <0 0 1> | <1 0 0> | 191.2 |
| SiC (mp-11714) | <1 0 0> | <1 0 1> | 216.5 |
| SiC (mp-11714) | <1 1 0> | <1 0 1> | 108.2 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 334.6 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 239.0 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 239.0 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 334.6 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 334.6 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| KLiYF5 (mp-556237) | 0.6587 | 0.000 | 4 |
| Ta3As (mp-30523) | 0.4244 | 0.000 | 2 |
| Zr3Ir (mp-30748) | 0.4605 | 0.000 | 2 |
| Tc3P (mp-17449) | 0.4645 | 0.000 | 2 |
| Pb3Au (mp-30412) | 0.2095 | 0.000 | 2 |
| V3S (mp-7945) | 0.1813 | 0.000 | 2 |
| Bi2OF4 (mp-753309) | 0.5742 | 0.007 | 3 |
| TmNbO4 (mp-555109) | 0.6658 | 0.000 | 3 |
| LuNbO4 (mp-644492) | 0.6587 | 0.000 | 3 |
| K3Ga3As4 (mp-567524) | 0.6299 | 0.000 | 3 |
| LuTaO4 (mp-12862) | 0.6563 | 0.009 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points26 |
U Values-- |
PseudopotentialsVASP PAW: P Mo_pv |
Final Energy/Atom-9.8374 eV |
Corrected Energy-157.3983 eV
-157.3983 eV = -157.3983 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 43238
Submitted by
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)