material

Al4W

ID:

mp-30336

DOI:

10.17188/1204752


Tags: Aluminum tungsten (4/1) - epsilon

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
-0.154 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
5.98 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
0.027 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
Cm [8]
Hall
C 2y
Point Group
m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
Cu (mp-30) <1 0 0> <0 1 0> 0.041 327.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.049 280.7
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.052 300.0
TiO2 (mp-390) <0 0 1> <0 1 0> 0.055 218.1
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.059 327.2
Ag (mp-124) <1 1 0> <0 1 0> 0.074 245.4
Au (mp-81) <1 1 0> <0 1 0> 0.079 245.4
GaN (mp-804) <1 0 0> <1 0 0> 0.084 187.1
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.095 245.4
CsI (mp-614603) <1 0 0> <0 1 0> 0.103 245.4
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.105 136.3
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.111 245.4
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.116 272.7
GaAs (mp-2534) <1 1 0> <0 1 0> 0.127 327.2
Ni (mp-23) <1 1 0> <0 1 0> 0.128 327.2
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.130 194.9
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.131 218.1
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.136 327.2
Ge (mp-32) <1 1 0> <0 1 0> 0.136 327.2
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.140 354.5
GaP (mp-2490) <1 0 0> <0 1 0> 0.140 245.4
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.154 93.6
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.154 93.6
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.158 245.4
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.159 218.1
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.166 327.2
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.166 190.9
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.171 292.4
ZnO (mp-2133) <1 1 0> <0 1 0> 0.172 300.0
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.175 136.3
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.178 218.1
KCl (mp-23193) <1 1 1> <1 0 0> 0.208 280.7
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.215 93.6
C (mp-48) <1 0 0> <0 1 0> 0.223 136.3
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.227 245.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.238 280.7
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.240 190.9
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.247 190.9
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.247 190.9
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.249 300.0
LiF (mp-1138) <1 0 0> <0 1 0> 0.254 300.0
Al (mp-134) <1 1 0> <0 1 0> 0.259 136.3
Ni (mp-23) <1 0 0> <0 1 0> 0.260 109.1
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.262 327.2
Ge (mp-32) <1 0 0> <0 1 0> 0.271 300.0
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.275 136.3
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.279 163.6
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.294 245.4
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.298 327.2
BN (mp-984) <1 0 0> <0 1 0> 0.314 136.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
261 61 47 0 3 0
61 224 61 0 1 0
47 61 230 0 15 0
0 0 0 69 0 -13
3 1 15 0 74 0
0 0 0 -13 0 69
Compliance Tensor Sij (10-12Pa-1)
4.2 -1 -0.6 0 0 0
-1 5.1 -1.2 0 0.2 0
-0.6 -1.2 4.8 0 -0.9 0
0 0 0 15 0 2.8
0 0.2 -0.9 0 13.6 0
0 0 0 2.8 0 15
Shear Modulus GV
79 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
117 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Al W_pv
Final Energy/Atom
-5.7438 eV
Corrected Energy
-86.1565 eV
-86.1565 eV = -86.1565 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58205

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)