material

MoP

ID:

mp-219

DOI:

10.17188/1197238


Tags: Molydenum phosphide (1/1) Molybdenum phosphide (1/1) Molybdenum(III) phosphide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.652 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
7.22 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 1 1> <0 0 1> 0.004 63.8
Ge (mp-32) <1 1 1> <0 0 1> 0.015 173.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.020 227.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.071 173.2
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.080 165.8
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.089 301.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.110 176.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.116 176.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.125 173.2
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.134 54.0
Ag (mp-124) <1 1 1> <0 0 1> 0.148 118.5
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.157 54.0
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.159 135.0
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.160 323.8
WS2 (mp-224) <1 0 0> <1 1 0> 0.161 89.9
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.175 143.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.195 51.9
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.195 166.2
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.212 143.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.213 135.0
GaN (mp-804) <1 0 1> <1 0 1> 0.216 96.7
MgO (mp-1265) <1 1 0> <1 0 1> 0.216 152.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.217 109.4
Cu (mp-30) <1 0 0> <1 0 0> 0.224 51.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.235 109.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.256 135.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.258 89.9
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.266 221.1
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.267 221.8
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.274 166.2
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.285 71.9
ZnO (mp-2133) <1 1 1> <1 1 0> 0.288 125.9
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.293 238.8
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.299 301.2
Au (mp-81) <1 1 1> <0 0 1> 0.307 118.5
GaN (mp-804) <0 0 1> <0 0 1> 0.319 9.1
TiO2 (mp-390) <1 1 1> <1 0 0> 0.321 321.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.341 41.5
TiO2 (mp-390) <1 0 1> <1 0 1> 0.343 276.4
C (mp-66) <1 0 0> <1 0 0> 0.350 51.9
LiNbO3 (mp-3731) <1 1 1> <1 0 1> 0.380 262.6
BN (mp-984) <1 1 1> <1 0 0> 0.391 135.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.401 135.0
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.413 69.1
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.430 141.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.433 227.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.439 89.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.443 89.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.448 197.3
MoS2 (mp-1434) <1 1 1> <0 0 1> 0.469 118.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
342 121 150 0 0 0
121 342 150 0 0 0
150 150 486 0 0 0
0 0 0 162 0 0
0 0 0 0 162 0
0 0 0 0 0 110
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.9 -0.8 0 0 0
-0.9 3.6 -0.8 0 0 0
-0.8 -0.8 2.6 0 0 0
0 0 0 6.2 0 0
0 0 0 0 6.2 0
0 0 0 0 0 9.1
Shear Modulus GV
137 GPa
Bulk Modulus KV
223 GPa
Shear Modulus GR
132 GPa
Bulk Modulus KR
215 GPa
Shear Modulus GVRH
134 GPa
Bulk Modulus KVRH
219 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
70
U Values
--
Pseudopotentials
VASP PAW: P Mo_pv
Final Energy/Atom
-8.7861 eV
Corrected Energy
-17.5721 eV
-17.5721 eV = -17.5721 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 644091
  • 644084
  • 644086
  • 76367

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)