material

PW

ID:

mp-2420

DOI:

10.17188/1199972


Tags: Tungsten(III) phosphide Tungsten 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
Non-magnetic
Formation Energy / Atom
-0.374 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
12.10 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
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%)

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]
Ge (mp-32) <1 1 0> <0 0 1> 0.005 94.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.006 94.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.011 124.5
PbS (mp-21276) <1 1 1> <0 1 1> 0.013 250.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.015 124.5
PbS (mp-21276) <1 0 0> <0 1 1> 0.016 361.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.028 131.6
GaAs (mp-2534) <1 1 0> <0 0 1> 0.033 94.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.045 131.6
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.050 94.0
AlN (mp-661) <0 0 1> <0 1 0> 0.050 102.4
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.055 56.4
InSb (mp-20012) <1 1 1> <0 1 0> 0.067 307.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.070 150.5
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.070 94.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.090 263.3
CdTe (mp-406) <1 1 1> <0 1 0> 0.091 307.2
Al (mp-134) <1 0 0> <0 0 1> 0.105 131.6
Ge (mp-32) <1 0 0> <0 0 1> 0.106 131.6
TiO2 (mp-390) <1 0 1> <1 0 0> 0.119 361.0
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.130 227.8
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.135 180.5
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.145 282.1
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.145 284.9
Al (mp-134) <1 1 1> <0 0 1> 0.146 56.4
Mg (mp-153) <1 1 0> <0 0 1> 0.152 263.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.152 56.4
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.156 56.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.160 18.8
GaN (mp-804) <1 1 0> <0 0 1> 0.164 263.3
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.185 244.5
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.187 163.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.187 37.6
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.188 204.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.192 131.6
C (mp-66) <1 1 0> <0 1 0> 0.199 143.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.201 131.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.239 227.8
KP(HO2)2 (mp-23959) <0 1 0> <1 1 1> 0.241 227.8
KP(HO2)2 (mp-23959) <0 0 1> <1 1 1> 0.245 227.8
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.247 91.1
SiC (mp-8062) <1 1 0> <0 1 0> 0.247 81.9
TiO2 (mp-390) <1 0 0> <0 1 0> 0.249 184.3
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.257 282.1
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.264 56.4
Ni (mp-23) <1 0 0> <1 0 1> 0.280 122.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.281 131.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.283 41.5
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.294 300.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.303 300.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
338 203 120 0 0 0
203 450 153 0 0 0
120 153 311 0 0 0
0 0 0 91 0 0
0 0 0 0 143 0
0 0 0 0 0 167
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.6 -0.8 0 0 0
-1.6 3.3 -1 0 0 0
-0.8 -1 4 0 0 0
0 0 0 11 0 0
0 0 0 0 7 0
0 0 0 0 0 6
Shear Modulus GV
122 GPa
Bulk Modulus KV
228 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
215 GPa
Shear Modulus GVRH
118 GPa
Bulk Modulus KVRH
222 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: P W_pv
Final Energy/Atom
-9.5558 eV
Corrected Energy
-76.4462 eV
-76.4462 eV = -76.4462 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42056
  • 648280
  • 648284
  • 76029
  • 648279

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)