material
MoP2
ID:
mp-1887
DOI:
10.17188/1193576
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-0.517 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. |
Density5.89 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 350.1 |
| AlN (mp-661) | <0 0 1> | <0 1 1> | 116.7 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 15.8 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 35.5 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 237.4 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 79.1 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 174.1 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 169.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 66.6 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 177.7 |
| GaAs (mp-2534) | <1 1 1> | <0 1 0> | 284.9 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 284.3 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 284.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 35.5 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 116.7 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 174.1 |
| GaN (mp-804) | <1 1 1> | <0 1 1> | 155.6 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 110.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 56.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 174.1 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 142.4 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 199.9 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 284.3 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 177.7 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 248.7 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 177.7 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 106.6 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 248.7 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 221.6 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 364.0 |
| InAs (mp-20305) | <1 0 0> | <0 1 0> | 189.9 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 284.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 319.8 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 177.7 |
| ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 284.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 194.5 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 177.7 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 253.2 |
| CdS (mp-672) | <0 0 1> | <0 1 1> | 272.3 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 174.1 |
| CdS (mp-672) | <1 0 1> | <0 1 1> | 194.5 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 300.7 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 66.6 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 221.6 |
| LiF (mp-1138) | <1 1 1> | <0 1 0> | 253.2 |
| Te2W (mp-22693) | <0 1 0> | <1 1 1> | 273.9 |
| Te2W (mp-22693) | <1 0 1> | <0 1 1> | 194.5 |
| Te2W (mp-22693) | <0 0 1> | <0 1 1> | 155.6 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 174.1 |
| Te2W (mp-22693) | <1 0 0> | <0 1 0> | 95.0 |
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 |
|---|---|---|---|
| Sc3P2 (mp-21182) | 0.7057 | 0.024 | 2 |
| U2Se3 (mp-600216) | 0.6841 | 0.000 | 2 |
| P2W (mp-11328) | 0.0534 | 0.000 | 2 |
| U2S3 (mp-22126) | 0.6834 | 0.000 | 2 |
| Th2S3 (mp-20163) | 0.6834 | 0.000 | 2 |
| Hf2N2O (mp-755911) | 0.7288 | 0.108 | 3 |
| Eu2SnS4 (mp-632490) | 0.5833 | 0.018 | 3 |
| Ca2SnS4 (mp-866474) | 0.5680 | 0.039 | 3 |
| Zr2N2O (mp-755576) | 0.7387 | 0.088 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points72 |
U Values-- |
PseudopotentialsVASP PAW: P Mo_pv |
Final Energy/Atom-7.7410 eV |
Corrected Energy-46.4458 eV
-46.4458 eV = -46.4458 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 43331
- 37222
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)