material

Al2W

ID:

mp-12524

DOI:

10.17188/1188958


Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-0.033 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
Al4W + W
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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaSb2Au (mp-675224) 0.3057 0.264 3
LiFeAs (mp-1008927) 0.7493 0.293 3
Ga2Os (mp-570875) 0.0821 0.071 2
Ga2Ru (mp-1072429) 0.0678 0.000 2
VSi2 (mp-10711) 0.1304 0.000 2
HfSn2 (mp-1079810) 0.0597 0.000 2
VGe2 (mp-1084800) 0.0718 0.021 2
Si (mp-1056579) 0.4792 0.485 1
Sc (mp-601273) 0.2786 0.130 1
Pa (mp-62) 0.3966 0.000 1
Pr (mp-1056311) 0.3950 0.104 1
Sn (mp-55) 0.3476 0.055 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: Al W_pv
Final Energy/Atom
-6.8511 eV
Corrected Energy
-61.6600 eV
-61.6600 eV = -61.6600 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 173662
Submitted by
User remarks:
  • High pressure experimental phase
  • Tungsten aluminide (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)