material

ZrMoP

ID:

mp-10300

DOI:

10.17188/1186948


Tags: Zirconium molybdenum phosphide (1/1/1)

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
-0.980 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
7.48 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
P62m [189]
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]
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.000 126.1
Cu (mp-30) <1 1 1> <0 0 1> 0.000 294.3
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.006 292.0
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.010 292.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.028 125.1
Mg (mp-153) <0 0 1> <1 1 0> 0.033 166.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.036 192.7
Al (mp-134) <1 0 0> <1 1 0> 0.040 292.0
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.040 177.7
MgO (mp-1265) <1 1 1> <1 1 0> 0.043 125.1
ZnO (mp-2133) <1 0 1> <1 1 1> 0.045 59.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.048 192.7
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.050 166.9
WS2 (mp-224) <0 0 1> <1 1 0> 0.050 166.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.057 96.3
BN (mp-984) <0 0 1> <0 0 1> 0.069 168.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.076 192.7
Si (mp-149) <1 1 0> <1 1 1> 0.081 296.1
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.081 296.1
Si (mp-149) <1 0 0> <1 0 0> 0.084 120.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.087 72.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.090 120.4
SiC (mp-7631) <1 0 0> <1 1 1> 0.091 236.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.091 120.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.096 192.7
Al (mp-134) <1 1 0> <1 1 0> 0.101 208.6
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.101 333.7
C (mp-48) <0 0 1> <1 0 0> 0.104 168.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.106 208.6
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.113 296.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.116 192.7
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.120 208.6
NaCl (mp-22862) <1 1 1> <1 1 0> 0.122 166.9
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.126 166.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.138 216.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.151 242.3
CdS (mp-672) <1 1 0> <1 1 0> 0.152 250.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.152 192.7
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.155 313.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.158 208.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.163 120.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.166 192.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.173 126.1
GaN (mp-804) <0 0 1> <0 0 1> 0.173 168.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.175 126.1
WS2 (mp-224) <1 0 0> <1 0 0> 0.209 313.1
AlN (mp-661) <1 0 0> <1 1 1> 0.231 236.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.253 208.6
C (mp-48) <1 1 0> <1 1 1> 0.260 296.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.262 361.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
340 133 127 0 0 0
133 340 127 0 0 0
127 127 326 0 0 0
0 0 0 133 0 0
0 0 0 0 133 0
0 0 0 0 0 103
Compliance Tensor Sij (10-12Pa-1)
3.8 -1.1 -1 0 0 0
-1.1 3.8 -1 0 0 0
-1 -1 3.9 0 0 0
0 0 0 7.5 0 0
0 0 0 0 7.5 0
0 0 0 0 0 9.7
Shear Modulus GV
115 GPa
Bulk Modulus KV
198 GPa
Shear Modulus GR
113 GPa
Bulk Modulus KR
198 GPa
Shear Modulus GVRH
114 GPa
Bulk Modulus KVRH
198 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: P Zr_sv Mo_pv
Final Energy/Atom
-9.2517 eV
Corrected Energy
-83.2654 eV
-83.2654 eV = -83.2654 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 88150

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)