material

P2W
ID:

mp-11329
DOI:

10.17188/1187742

Tags: High pressure experimental phase Tungsten phosphide - alpha Tungsten 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
Non-magnetic
Formation Energy / Atom
-0.368 eV

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

Energy Above Hull / Atom
0.015 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
9.15 g/cm3

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

Decomposes To
P2W
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.020 216.1
ZnO (mp-2133) <1 1 1> <1 0 1> 0.024 220.9
GaAs (mp-2534) <1 1 0> <1 0 -1> 0.025 233.7
ZnSe (mp-1190) <1 1 0> <1 0 -1> 0.033 233.7
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.035 216.1
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.042 217.1
Ge (mp-32) <1 1 0> <1 0 -1> 0.043 233.7
ZrO2 (mp-2858) <1 0 1> <1 0 -1> 0.066 129.8
C (mp-48) <1 1 1> <0 0 1> 0.077 135.7
GaP (mp-2490) <1 1 0> <1 0 0> 0.080 216.1
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.081 168.1
Mg (mp-153) <1 0 1> <0 0 1> 0.082 190.0
LiF (mp-1138) <1 1 0> <1 0 -1> 0.096 233.7
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.103 271.4
Ga2O3 (mp-886) <1 1 1> <0 1 0> 0.107 168.1
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.108 216.1
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.113 285.5
ZrO2 (mp-2858) <1 0 0> <1 0 -1> 0.115 259.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.116 217.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.126 336.1
MgAl2O4 (mp-3536) <1 1 0> <1 0 -1> 0.133 285.7
Ag (mp-124) <1 0 0> <0 1 0> 0.135 224.2
Ni (mp-23) <1 1 1> <0 1 0> 0.158 280.2
ZnO (mp-2133) <0 0 1> <1 1 0> 0.161 121.9
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.162 220.9
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.163 135.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.166 336.1
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.169 182.9
AlN (mp-661) <1 1 1> <1 0 -1> 0.179 259.7
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.190 280.2
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.215 216.1
Au (mp-81) <1 0 0> <0 1 0> 0.226 224.2
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.230 312.1
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.231 325.7
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.245 325.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.249 135.7
NaCl (mp-22862) <1 1 1> <1 0 1> 0.266 220.9
SiO2 (mp-6930) <1 1 0> <1 1 1> 0.266 142.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.269 168.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.270 244.3
LiAlO2 (mp-3427) <1 0 1> <1 0 -1> 0.278 129.8
BN (mp-984) <0 0 1> <1 0 0> 0.295 192.1
GaN (mp-804) <1 1 1> <1 0 0> 0.297 336.1
SiC (mp-7631) <1 1 0> <1 0 0> 0.298 240.1
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.302 309.3
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.304 48.0
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.309 280.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.315 144.0
LiF (mp-1138) <1 1 1> <1 0 -1> 0.318 259.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.321 96.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
381 74 154 0 -11 0
74 309 104 0 18 0
154 104 370 0 -13 0
0 0 0 63 0 18
-11 18 -13 0 146 0
0 0 0 18 0 149
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.4 -1.2 0 0.2 0
-0.4 3.7 -0.9 0 -0.6 0
-1.2 -0.9 3.5 0 0.3 0
0 0 0 16.5 0 -2
0.2 -0.6 0.3 0 7 0
0 0 0 -2 0 7
Shear Modulus GV
120 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
105 GPa
Bulk Modulus KR
187 GPa
Shear Modulus GVRH
113 GPa
Bulk Modulus KVRH
189 GPa
Elastic Anisotropy
0.73
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbPSe (mp-7524) 0.5886 0.061 3
CeAgP2 (mp-675111) 0.6376 0.204 3
CeCu4Sn (mp-655580) 0.5573 0.293 3
Ba(NaSi2)2 (mp-752573) 0.6304 0.000 3
BaCaSn3 (mp-583645) 0.6324 0.000 3
CrP2 (mp-7291) 0.1999 0.000 2
Si2Os (mp-1072645) 0.3859 0.031 2
VP2 (mp-9923) 0.2941 0.000 2
As2W (mp-1077179) 0.3385 0.003 2
MoAs2 (mp-1337) 0.3251 0.000 2
Rb (mp-640416) 0.7214 0.032 1
Hg (mp-1077098) 0.6700 0.020 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: P W_pv
Final Energy/Atom
-8.2913 eV
Corrected Energy
-49.7481 eV
-49.7481 eV = -49.7481 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 648286
  • 37224
Submitted by
User remarks:
  • High pressure experimental phase
  • Tungsten phosphide (1/2)

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)