material

Be22W
ID:

mp-30444
DOI:

10.17188/1204852

Tags: High pressure experimental phase Beryllium tungsten (22/1)

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
-0.038 eV

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

Energy Above Hull / Atom
0.018 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
3.28 g/cm3

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

Decomposes To
Be12W + Be
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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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]
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.001 133.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.001 189.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.003 133.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.003 189.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.021 189.1
Ge (mp-32) <1 0 0> <1 0 0> 0.021 133.7
Ge (mp-32) <1 1 0> <1 1 0> 0.021 189.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.029 189.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.058 133.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.059 189.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.081 189.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.089 133.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.091 189.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.097 189.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.138 189.1
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.293 189.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.574 133.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.773 133.7
Mg (mp-153) <1 0 1> <1 1 0> 1.037 189.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
323 38 38 0 0 0
38 323 38 0 0 0
38 38 323 0 0 0
0 0 0 155 0 0
0 0 0 0 155 0
0 0 0 0 0 155
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.3 -0.3 0 0 0
-0.3 3.2 -0.3 0 0 0
-0.3 -0.3 3.2 0 0 0
0 0 0 6.4 0 0
0 0 0 0 6.4 0
0 0 0 0 0 6.4
Shear Modulus GV
150 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
150 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
150 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.09

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Y(Zn10Ru)2 (mp-640315) 0.0996 0.000 3
Ce(TiAl10)2 (mp-567387) 0.1128 0.000 3
Dy(Zn10Ru)2 (mp-580113) 0.0882 0.000 3
Dy(Zn10Rh)2 (mp-581987) 0.1132 0.000 3
U(Al10V)2 (mp-17188) 0.0799 0.000 3
Be22Mo (mp-30440) 0.0078 0.021 2
Be22Re (mp-569364) 0.0258 0.000 2
ZrZn22 (mp-30888) 0.2555 0.003 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: Be_sv W_pv
Final Energy/Atom
-4.1811 eV
Corrected Energy
-192.3290 eV
-192.3290 eV = -192.3290 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 616499
  • 58755
Submitted by
User remarks:
  • High pressure experimental phase
  • Beryllium tungsten (22/1)

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)