material

P2W

ID:

mp-11328

DOI:

10.17188/1187741


Tags: Tungsten phosphide - beta

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
-0.384 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
9.12 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
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]
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.005 107.2
Te2W (mp-22693) <0 1 1> <0 1 0> 0.008 175.2
GaN (mp-804) <1 1 0> <0 1 0> 0.020 175.2
InP (mp-20351) <1 1 0> <1 0 1> 0.026 200.0
Mg (mp-153) <1 0 0> <0 1 1> 0.034 117.4
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.050 175.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.052 286.0
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.056 111.5
Te2W (mp-22693) <0 0 1> <0 1 1> 0.085 156.6
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.097 250.2
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.106 254.9
Mg (mp-153) <1 1 0> <0 1 0> 0.106 175.2
C (mp-48) <1 1 0> <0 1 0> 0.109 302.7
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.111 302.7
TeO2 (mp-2125) <1 1 0> <0 1 1> 0.111 195.7
BN (mp-984) <1 0 1> <0 1 0> 0.115 79.7
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.123 175.2
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.123 302.7
C (mp-66) <1 1 1> <0 1 0> 0.145 175.2
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.162 111.5
GaSe (mp-1943) <0 0 1> <0 1 0> 0.170 302.7
GaAs (mp-2534) <1 1 1> <0 1 0> 0.170 286.7
Ge (mp-32) <1 1 1> <0 1 0> 0.180 286.7
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.184 286.7
TiO2 (mp-390) <0 0 1> <0 1 0> 0.186 175.2
GaN (mp-804) <1 0 0> <0 1 1> 0.191 117.4
MoS2 (mp-1434) <1 0 1> <0 1 0> 0.196 270.8
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.210 133.3
CdS (mp-672) <1 1 0> <0 1 0> 0.211 302.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.221 250.2
GaN (mp-804) <0 0 1> <0 0 1> 0.235 35.7
Al (mp-134) <1 1 1> <0 1 0> 0.240 254.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.253 250.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.257 143.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.258 178.7
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.266 159.3
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.270 254.9
GaTe (mp-542812) <0 0 1> <1 0 0> 0.270 225.1
TeO2 (mp-2125) <1 1 1> <0 1 0> 0.275 207.1
C (mp-48) <0 0 1> <0 0 1> 0.276 143.0
CdS (mp-672) <1 0 1> <0 1 1> 0.279 195.7
WS2 (mp-224) <1 0 0> <0 0 1> 0.287 178.7
Au (mp-81) <1 1 0> <1 0 1> 0.308 200.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.311 143.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.312 107.2
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.338 250.2
Mg (mp-153) <1 0 1> <0 1 0> 0.350 111.5
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.357 225.1
Te2Mo (mp-602) <1 0 1> <0 1 1> 0.364 274.0
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.365 350.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
317 113 110 0 0 0
113 419 101 0 0 0
110 101 320 0 0 0
0 0 0 125 0 0
0 0 0 0 149 0
0 0 0 0 0 152
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.8 -1.1 0 0 0
-0.8 2.7 -0.6 0 0 0
-1.1 -0.6 3.7 0 0 0
0 0 0 8 0 0
0 0 0 0 6.7 0
0 0 0 0 0 6.6
Shear Modulus GV
134 GPa
Bulk Modulus KV
189 GPa
Shear Modulus GR
131 GPa
Bulk Modulus KR
187 GPa
Shear Modulus GVRH
132 GPa
Bulk Modulus KVRH
188 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: P W_pv
Final Energy/Atom
-8.3068 eV
Corrected Energy
-49.8408 eV
-49.8408 eV = -49.8408 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 37223

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)