material

Al2W

ID:

mp-12524

DOI:

10.17188/1188958


Tags: Tungsten aluminide (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
Unknown
Formation Energy / Atom
-0.032 eV

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

Energy Above Hull / Atom
0.096 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
8.49 g/cm3

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

Decomposes To
W + Al5W
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
P6422 [181]
Hall
P 64 2c (0 0 1)
Point Group
622
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]
CeO2 (mp-20194) <1 0 0> <1 0 0> -0.666 297.6
Si (mp-149) <1 0 0> <1 0 0> -0.661 297.6
SiO2 (mp-6930) <1 1 0> <1 1 0> -0.344 286.4
TiO2 (mp-390) <0 0 1> <1 0 0> -0.264 231.5
GaP (mp-2490) <1 0 0> <1 0 0> -0.189 363.8
CaF2 (mp-2741) <1 0 0> <1 0 0> -0.185 363.8
LiF (mp-1138) <1 0 0> <1 1 1> -0.107 304.3
GaTe (mp-542812) <1 0 -1> <1 1 1> -0.089 304.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 267.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 61.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 61.7
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.003 350.5
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.003 311.5
GaTe (mp-542812) <1 1 0> <1 0 1> 0.005 194.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.005 267.3
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.010 171.8
InP (mp-20351) <1 1 1> <0 0 1> 0.013 61.7
Mg (mp-153) <0 0 1> <0 0 1> 0.014 61.7
Ge (mp-32) <1 0 0> <1 1 1> 0.014 304.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.021 267.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.032 143.9
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.036 264.6
CdS (mp-672) <0 0 1> <0 0 1> 0.036 61.7
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.036 229.1
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.038 350.5
C (mp-66) <1 1 1> <0 0 1> 0.038 267.3
SiC (mp-11714) <0 0 1> <1 0 1> 0.038 272.6
SiC (mp-7631) <0 0 1> <1 0 1> 0.042 272.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.052 267.3
GaTe (mp-542812) <0 0 1> <1 0 0> 0.064 297.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.066 231.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.067 267.3
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.068 182.6
Ag (mp-124) <1 1 1> <0 0 1> 0.079 267.3
GaP (mp-2490) <1 1 1> <1 0 0> 0.079 264.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.080 143.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.084 267.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.092 143.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.097 182.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.098 182.6
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.105 132.3
AlN (mp-661) <0 0 1> <1 0 0> 0.108 231.5
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.108 286.4
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.109 350.5
C (mp-48) <0 0 1> <0 0 1> 0.111 143.9
CdS (mp-672) <1 1 0> <1 0 0> 0.115 99.2
CdS (mp-672) <1 0 0> <1 1 0> 0.115 57.3
TiO2 (mp-390) <1 1 0> <1 0 1> 0.120 155.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.125 61.7
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.129 194.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
278 90 85 0 0 0
90 278 85 0 -0 -0
85 85 369 0 -0 -0
0 0 0 -18 0 0
0 0 -0 0 -18 -0
0 -0 -0 0 -0 94
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.1 -0.7 0 0 0
-1.1 4.2 -0.7 0 0 0
-0.7 -0.7 3 0 0 0
0 0 0 -54.5 0 0
0 0 0 0 -54.5 0
0 0 0 0 0 10.7
Shear Modulus GV
56 GPa
Bulk Modulus KV
160 GPa
Shear Modulus GR
-63 GPa
Bulk Modulus KR
158 GPa
Shear Modulus GVRH
-3 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
-9.43
Poisson's Ratio
0.51

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Al W_pv
Final Energy/Atom
-6.8501 eV
Corrected Energy
-61.6511 eV
-61.6511 eV = -61.6511 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 173662

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)