material

HfMoP

ID:

mp-7032

DOI:

10.17188/1285594


Tags: High pressure experimental phase Hafnium 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
Non-magnetic
Formation Energy / Atom
-0.966 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
10.71 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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdS (mp-672) <0 0 1> <0 0 1> 0.000 291.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.010 291.3
Au (mp-81) <1 1 0> <1 1 0> 0.017 123.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.021 286.9
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.038 286.9
PbS (mp-21276) <1 0 0> <1 1 0> 0.039 286.9
Ag (mp-124) <1 1 0> <1 1 0> 0.042 123.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.046 205.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.049 123.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.050 205.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.052 166.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.053 166.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.053 239.3
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.076 307.7
SiC (mp-7631) <1 0 0> <1 1 1> 0.080 233.6
Cu (mp-30) <1 1 0> <1 1 0> 0.080 205.0
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.105 327.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.115 205.0
GaSe (mp-1943) <0 0 1> <1 1 0> 0.124 164.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.129 307.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.134 124.8
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.134 164.0
C (mp-48) <0 0 1> <1 1 0> 0.136 164.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.144 213.0
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.153 355.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.165 286.9
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.170 205.0
BN (mp-984) <1 1 0> <1 0 0> 0.171 236.7
C (mp-66) <1 1 1> <0 0 1> 0.183 291.3
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.205 307.7
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.213 164.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.217 291.3
Al (mp-134) <1 1 0> <1 1 0> 0.222 205.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.224 189.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.249 189.3
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.256 260.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.256 118.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.257 205.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.263 284.0
Si (mp-149) <1 0 0> <1 0 0> 0.268 118.3
CdS (mp-672) <1 1 0> <1 1 0> 0.273 246.0
Mg (mp-153) <1 0 1> <0 0 1> 0.281 208.0
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.282 286.9
AlN (mp-661) <1 0 0> <1 1 1> 0.284 233.6
KCl (mp-23193) <1 1 1> <1 1 0> 0.307 286.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.329 94.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.336 213.0
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.347 292.0
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.358 175.2
Si (mp-149) <1 1 0> <1 1 1> 0.363 292.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
360 141 129 0 0 -0
141 360 129 0 0 -0
129 129 350 0 0 -0
0 0 0 139 -0 0
0 0 0 -0 139 0
-0 -0 -0 0 0 109
Compliance Tensor Sij (10-12Pa-1)
3.5 -1.1 -0.9 0 0 0
-1.1 3.5 -0.9 0 0 0
-0.9 -0.9 3.5 0 0 0
0 0 0 7.2 0 0
0 0 0 0 7.2 0
0 0 0 0 0 9.1
Shear Modulus GV
122 GPa
Bulk Modulus KV
208 GPa
Shear Modulus GR
120 GPa
Bulk Modulus KR
207 GPa
Shear Modulus GVRH
121 GPa
Bulk Modulus KVRH
208 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Lu3Mn3Ga2Si (mp-568631) 0.7345 0.069 4
Mn2P (mp-1849) 0.5986 0.000 2
USe2 (mp-8591) 0.4687 0.028 2
GePd2 (mp-423) 0.6875 0.000 2
Ti2P (mp-30218) 0.4181 0.000 2
US2 (mp-2849) 0.5973 0.000 2
ZrMoP (mp-10300) 0.0495 0.000 3
NbCrGe (mp-21440) 0.0928 0.045 3
NbCrSi (mp-9916) 0.0683 0.024 3
TbInNi (mp-582293) 0.1051 0.000 3
ScGeRu (mp-9223) 0.0996 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: P Mo_pv Hf_pv
Final Energy/Atom
-9.7064 eV
Corrected Energy
-87.3579 eV
-87.3579 eV = -87.3579 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 88151
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium molybdenum phosphide (1/1/1)

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)