material

VP

ID:

mp-1114

DOI:

10.17188/1187588


Tags: Vanadium(III) phosphide Vanadium phosphide (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
-0.821 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
5.07 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.006 60.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.010 170.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.010 266.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.023 266.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.024 255.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.027 111.7
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.030 335.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.031 176.9
Au (mp-81) <1 0 0> <1 0 0> 0.033 157.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.035 163.3
BN (mp-984) <0 0 1> <0 0 1> 0.035 103.1
Ni (mp-23) <1 0 0> <1 0 0> 0.038 98.3
LaF3 (mp-905) <0 0 1> <1 1 0> 0.039 136.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.039 176.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.039 111.7
AlN (mp-661) <1 0 0> <1 0 0> 0.041 78.6
AlN (mp-661) <1 1 0> <1 1 0> 0.042 136.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.042 85.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.043 255.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.048 266.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.048 176.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.049 157.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.055 136.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.059 39.3
Te2W (mp-22693) <0 1 0> <1 0 1> 0.062 107.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.072 170.2
C (mp-48) <1 1 0> <1 0 0> 0.075 334.1
Si (mp-149) <1 1 0> <1 1 0> 0.079 170.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.079 255.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.080 154.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.080 214.8
Ag (mp-124) <1 0 0> <1 0 0> 0.082 157.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.085 170.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.087 157.2
TiO2 (mp-390) <1 0 1> <1 0 1> 0.091 278.8
GaTe (mp-542812) <1 0 0> <1 1 0> 0.092 136.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.092 60.2
Al (mp-134) <1 1 1> <0 0 1> 0.093 111.7
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.094 216.2
InAs (mp-20305) <1 1 0> <1 0 0> 0.097 216.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.098 102.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.112 163.3
Mg (mp-153) <1 1 0> <0 0 1> 0.114 85.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.117 272.3
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.120 294.8
GaTe (mp-542812) <0 0 1> <1 0 1> 0.125 150.1
AlN (mp-661) <0 0 1> <0 0 1> 0.127 8.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.128 170.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.147 77.3
CdSe (mp-2691) <1 1 0> <1 0 0> 0.153 216.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
237 90 152 0 0 0
90 237 152 0 0 0
152 152 349 0 0 0
0 0 0 212 0 0
0 0 0 0 212 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
6 -0.9 -2.2 0 0 0
-0.9 6 -2.2 0 0 0
-2.2 -2.2 4.8 0 0 0
0 0 0 4.7 0 0
0 0 0 0 4.7 0
0 0 0 0 0 13.7
Shear Modulus GV
128 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
95 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
112 GPa
Bulk Modulus KVRH
171 GPa
Elastic Anisotropy
1.83
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: P V_pv
Final Energy/Atom
-8.0625 eV
Corrected Energy
-32.2499 eV
-32.2499 eV = -32.2499 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 648267
  • 42444

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)