material

As3W2

ID:

mp-11696

DOI:

10.17188/1188288


Tags: High pressure experimental phase Tungsten arsenide (2/3)

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
-0.081 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
11.06 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 ↑ ↓

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]
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.032 136.5
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.052 312.6
WSe2 (mp-1821) <1 0 0> <1 0 -1> 0.071 149.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.072 256.7
GaN (mp-804) <0 0 1> <1 0 0> 0.084 160.5
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.087 312.6
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.088 204.8
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.090 160.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.100 96.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.101 96.3
NdGaO3 (mp-3196) <1 0 0> <1 0 -1> 0.101 260.9
Ni (mp-23) <1 1 0> <1 0 -1> 0.112 298.1
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.118 256.7
Cu (mp-30) <1 1 1> <1 0 0> 0.118 224.6
Si (mp-149) <1 1 1> <1 0 0> 0.124 256.7
InP (mp-20351) <1 0 0> <0 0 1> 0.128 178.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.129 89.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.144 160.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.151 96.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.154 223.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.157 178.6
ZnO (mp-2133) <0 0 1> <1 0 -1> 0.167 37.3
C (mp-66) <1 1 0> <0 1 1> 0.169 232.9
MgF2 (mp-1249) <1 0 1> <1 0 -1> 0.173 260.9
LaF3 (mp-905) <1 0 0> <1 0 0> 0.173 160.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.179 223.3
SrTiO3 (mp-4651) <0 0 1> <1 0 -1> 0.184 186.3
KTaO3 (mp-3614) <1 1 1> <1 0 -1> 0.188 111.8
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.192 256.7
AlN (mp-661) <0 0 1> <1 0 0> 0.208 288.8
C (mp-48) <1 0 1> <1 0 0> 0.208 160.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.211 160.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.212 160.5
Cu (mp-30) <1 1 0> <0 0 1> 0.216 312.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.221 160.5
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.226 320.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.246 128.4
C (mp-66) <1 0 0> <1 0 1> 0.258 204.8
MgO (mp-1265) <1 0 0> <1 0 1> 0.262 273.0
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.265 160.5
Al (mp-134) <1 1 1> <1 0 -1> 0.272 111.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.274 128.4
KTaO3 (mp-3614) <1 0 0> <1 0 -1> 0.274 260.9
NaCl (mp-22862) <1 0 0> <1 0 -1> 0.278 260.9
Al (mp-134) <1 0 0> <1 0 -1> 0.295 260.9
C (mp-66) <1 1 1> <1 0 0> 0.313 224.6
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.316 224.6
Mg (mp-153) <0 0 1> <1 0 0> 0.327 160.5
AlN (mp-661) <1 0 0> <0 0 1> 0.328 223.3
Ag (mp-124) <1 0 0> <1 0 0> 0.331 256.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
274 98 41 0 11 0
98 190 114 0 -8 0
41 114 253 0 43 0
0 0 0 96 0 -12
11 -8 43 0 76 0
0 0 0 -12 0 82
Compliance Tensor Sij (10-12Pa-1)
4.6 -3 0.8 0 -1.4 0
-3 9.8 -4.6 0 4 0
0.8 -4.6 6.6 0 -4.4 0
0 0 0 10.7 0 1.6
-1.4 4 -4.4 0 16.2 0
0 0 0 1.6 0 12.4
Shear Modulus GV
82 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
1.26
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Fe2NiSe4 (mp-686717) 0.7262 0.072 3
TbOF (mp-634979) 0.7136 0.493 3
V2FeTe4 (mp-1025378) 0.7197 0.076 3
Ti2VTe4 (mp-1025219) 0.7059 0.004 3
V(FeSe2)2 (mp-1078113) 0.6537 0.082 3
Tc2P3 (mp-9895) 0.6660 0.000 2
Ti3Te4 (mp-15669) 0.6040 0.000 2
Nb2Te3 (mp-570451) 0.4614 0.035 2
Mo2As3 (mp-542454) 0.1881 0.000 2
Tc2P3 (mp-11690) 0.5451 0.005 2
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: As W_pv
Final Energy/Atom
-8.0599 eV
Corrected Energy
-80.5992 eV
-80.5992 eV = -80.5992 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43185
Submitted by
User remarks:
  • High pressure experimental phase
  • Tungsten arsenide (2/3)

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)