material

V2P

ID:

mp-20541

DOI:

10.17188/1195674


Tags: Vanadium phosphide (2/1)

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
-0.793 eV

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

Energy Above Hull / Atom
0.001 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
5.77 g/cm3

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

Decomposes To
V3P + V12P7
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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InAs (mp-20305) <1 0 0> <1 0 1> 0.000 152.7
Al (mp-134) <1 1 1> <0 1 0> 0.002 198.0
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.002 198.0
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.003 152.7
InAs (mp-20305) <1 1 0> <0 0 1> 0.005 161.8
InAs (mp-20305) <1 1 1> <0 1 0> 0.006 198.0
SiC (mp-8062) <1 0 0> <0 1 1> 0.010 95.9
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.010 161.8
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.012 198.0
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.027 198.0
C (mp-66) <1 1 0> <0 0 1> 0.027 161.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 1 0> 0.029 198.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.030 105.8
CdS (mp-672) <0 0 1> <0 1 0> 0.033 198.0
SiC (mp-8062) <1 1 0> <0 0 1> 0.035 80.9
GaN (mp-804) <1 1 0> <0 0 1> 0.038 262.9
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.043 222.4
NaCl (mp-22862) <1 1 0> <0 0 1> 0.046 182.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.048 121.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.049 323.5
TiO2 (mp-390) <0 0 1> <0 1 0> 0.051 173.3
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.052 173.3
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.055 222.4
TiO2 (mp-390) <1 0 1> <1 1 0> 0.057 158.6
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.063 152.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.070 323.5
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.073 152.7
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.079 159.8
ZnO (mp-2133) <0 0 1> <0 1 0> 0.079 74.3
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.082 323.5
BN (mp-984) <0 0 1> <0 1 0> 0.084 173.3
Mg (mp-153) <1 1 0> <0 0 1> 0.086 262.9
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.086 222.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.096 182.0
TiO2 (mp-390) <1 0 0> <0 1 0> 0.100 74.3
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.103 152.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.106 161.8
CdSe (mp-2691) <1 0 0> <1 0 1> 0.113 152.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.121 303.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.122 262.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.133 303.3
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.140 173.3
TePb (mp-19717) <1 0 0> <0 1 1> 0.142 127.9
CdSe (mp-2691) <1 1 0> <0 0 1> 0.143 161.8
AlN (mp-661) <0 0 1> <0 0 1> 0.146 101.1
CdSe (mp-2691) <1 1 1> <0 1 0> 0.151 198.0
GaSb (mp-1156) <1 0 0> <1 0 1> 0.159 152.7
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.174 222.4
GaSe (mp-1943) <1 0 1> <0 1 0> 0.176 272.3
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.177 159.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
319 138 169 0 0 0
138 370 138 0 0 0
169 138 292 0 0 0
0 0 0 126 0 0
0 0 0 0 127 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
4.8 -0.9 -2.3 0 0 0
-0.9 3.5 -1.1 0 0 0
-2.3 -1.1 5.3 0 0 0
0 0 0 7.9 0 0
0 0 0 0 7.9 0
0 0 0 0 0 10.7
Shear Modulus GV
105 GPa
Bulk Modulus KV
208 GPa
Shear Modulus GR
99 GPa
Bulk Modulus KR
207 GPa
Shear Modulus GVRH
102 GPa
Bulk Modulus KVRH
207 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: P V_pv
Final Energy/Atom
-8.6462 eV
Corrected Energy
-103.7548 eV
-103.7548 eV = -103.7548 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77856

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)