material

Be12W

ID:

mp-568827

DOI:

10.17188/1274716


Tags: Beryllium tungsten (12/1)

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
-0.110 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
4.44 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.001 208.0
Ag (mp-124) <1 1 1> <1 1 0> 0.002 299.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.003 202.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.005 260.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.005 260.0
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.010 208.0
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.013 52.0
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.015 202.0
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.019 260.0
Cu (mp-30) <1 0 0> <0 0 1> 0.020 52.0
Au (mp-81) <1 1 1> <1 1 0> 0.021 299.5
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.029 213.9
LaF3 (mp-905) <0 0 1> <1 0 0> 0.030 90.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.035 181.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.035 181.5
CdS (mp-672) <1 0 0> <1 1 0> 0.047 85.6
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.048 30.3
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.050 211.8
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.061 60.5
BN (mp-984) <1 0 1> <1 1 1> 0.076 202.0
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.080 300.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.088 260.0
CsI (mp-614603) <1 1 1> <1 0 0> 0.091 211.8
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.093 272.3
GaTe (mp-542812) <1 0 0> <1 0 0> 0.103 90.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 0 0> 0.111 181.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.113 260.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.118 272.3
WS2 (mp-224) <1 1 1> <1 0 1> 0.126 240.6
CdS (mp-672) <0 0 1> <1 0 0> 0.127 30.3
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.127 299.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.127 208.0
GaTe (mp-542812) <1 0 1> <1 1 0> 0.131 299.5
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.132 128.4
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.133 90.8
GaN (mp-804) <1 0 0> <1 1 0> 0.138 85.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.145 208.0
C (mp-66) <1 0 0> <0 0 1> 0.150 52.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.152 211.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.160 260.0
GaN (mp-804) <0 0 1> <1 0 0> 0.161 211.8
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.162 202.0
Mg (mp-153) <0 0 1> <1 0 0> 0.167 60.5
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.167 202.0
C (mp-66) <1 1 0> <1 0 1> 0.169 180.5
InP (mp-20351) <1 1 1> <1 0 0> 0.169 60.5
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.174 211.8
CdS (mp-672) <1 0 1> <1 1 0> 0.177 128.4
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.178 302.6
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.185 332.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
336 42 42 0 0 0
42 399 -1 0 -0 0
42 -1 399 0 0 0
0 0 0 133 0 0
0 -0 0 0 156 0
0 0 0 0 0 156
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.3 -0.3 0 0 0
-0.3 2.5 0 0 0 0
-0.3 0 2.5 0 0 0
0 0 0 7.5 0 0
0 0 0 0 6.4 0
0 0 0 0 0 6.4
Shear Modulus GV
159 GPa
Bulk Modulus KV
144 GPa
Shear Modulus GR
156 GPa
Bulk Modulus KR
144 GPa
Shear Modulus GVRH
158 GPa
Bulk Modulus KVRH
144 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.10

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Be_sv W_pv
Final Energy/Atom
-4.5493 eV
Corrected Energy
-59.1411 eV
-59.1411 eV = -59.1411 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616498
  • 109316

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)