material

VP2

ID:

mp-9923

DOI:

10.17188/1316986


Tags: Vanadium phosphide (1/2)

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
-0.619 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
4.56 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
GaP (mp-2490) <1 1 1> <1 0 1> 0.008 209.6
DyScO3 (mp-31120) <0 1 0> <1 0 -1> 0.011 173.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.014 178.3
CaF2 (mp-2741) <1 1 1> <1 0 1> 0.027 209.6
SrTiO3 (mp-4651) <1 0 1> <1 0 -1> 0.031 322.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.042 66.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.049 66.9
CdS (mp-672) <1 0 1> <0 0 1> 0.050 131.4
CdS (mp-672) <0 0 1> <0 0 1> 0.060 183.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.061 289.0
SiC (mp-8062) <1 1 1> <1 0 -1> 0.061 99.3
TbScO3 (mp-31119) <0 1 0> <1 0 -1> 0.062 173.7
Te2Mo (mp-602) <0 0 1> <1 0 -1> 0.066 99.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.082 156.0
InSb (mp-20012) <1 0 0> <0 1 0> 0.086 264.8
CdTe (mp-406) <1 0 0> <0 1 0> 0.091 264.8
Cu (mp-30) <1 0 0> <1 0 0> 0.094 156.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.101 262.7
Si (mp-149) <1 1 1> <1 0 1> 0.114 209.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.116 315.2
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.123 209.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.136 289.0
TeO2 (mp-2125) <1 1 0> <1 0 -1> 0.137 99.3
Te2W (mp-22693) <1 1 0> <1 0 0> 0.139 111.4
AlN (mp-661) <0 0 1> <1 0 0> 0.158 66.9
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.164 158.9
BN (mp-984) <1 0 1> <1 0 -1> 0.166 99.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.173 178.3
BaTiO3 (mp-5986) <1 1 1> <1 0 -1> 0.178 198.6
ZrO2 (mp-2858) <0 0 1> <1 0 -1> 0.197 248.2
Cu (mp-30) <1 1 0> <1 0 0> 0.217 111.4
AlN (mp-661) <1 0 0> <0 0 1> 0.223 78.8
Au (mp-81) <1 1 0> <1 0 0> 0.227 222.9
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.232 202.6
C (mp-48) <1 1 0> <0 0 1> 0.242 131.4
SiC (mp-11714) <1 0 0> <1 0 -1> 0.243 124.1
C (mp-66) <1 0 0> <1 0 0> 0.256 156.0
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.259 210.2
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.261 183.9
InP (mp-20351) <1 0 0> <0 0 1> 0.269 289.0
GaN (mp-804) <1 0 0> <1 0 0> 0.271 222.9
DyScO3 (mp-31120) <1 1 1> <0 1 0> 0.278 211.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.278 209.6
Ag (mp-124) <1 1 0> <1 0 0> 0.279 222.9
TbScO3 (mp-31119) <1 1 1> <0 1 0> 0.285 211.8
GaN (mp-804) <1 0 1> <1 0 0> 0.289 133.7
C (mp-48) <0 0 1> <0 0 1> 0.290 262.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.294 131.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.299 111.4
Ni (mp-23) <1 1 1> <1 0 -1> 0.305 273.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
354 77 77 0 -30 0
77 269 60 0 22 0
77 60 330 0 -12 0
0 0 0 129 0 27
-30 22 -12 0 123 0
0 0 0 27 0 138
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.9 -0.6 0 0.9 0
-0.9 4.2 -0.6 0 -1 0
-0.6 -0.6 3.3 0 0.3 0
0 0 0 8.1 0 -1.6
0.9 -1 0.3 0 8.6 0
0 0 0 -1.6 0 7.6
Shear Modulus GV
127 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
122 GPa
Bulk Modulus KR
151 GPa
Shear Modulus GVRH
124 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
500
U Values
--
Pseudopotentials
VASP PAW: P V_pv
Final Energy/Atom
-7.2480 eV
Corrected Energy
-43.4883 eV
-43.4883 eV = -43.4883 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42077

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)