material

BeCo

ID:

mp-2773

DOI:

10.17188/1201922


Tags: Beryllium cobalt (1/1)

Material Details

Final Magnetic Moment
0.245 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
-0.318 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
6.48 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
  • 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]
Ni (mp-23) <1 1 0> <1 1 0> 0.000 104.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.005 60.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.006 85.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.012 134.4
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.016 76.0
Mg (mp-153) <1 0 1> <1 1 1> 0.021 151.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.023 85.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.023 186.2
Mg (mp-153) <0 0 1> <1 1 1> 0.023 34.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.024 67.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.025 87.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.026 60.5
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.026 221.7
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.026 94.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.027 85.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.031 33.6
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.032 268.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.035 87.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.042 161.5
WS2 (mp-224) <1 1 1> <1 1 0> 0.042 313.5
BN (mp-984) <0 0 1> <1 1 1> 0.044 104.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.048 87.3
Te2W (mp-22693) <1 0 1> <1 1 0> 0.050 199.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.051 87.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.061 141.1
InP (mp-20351) <1 1 1> <1 1 1> 0.062 186.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.062 167.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.064 151.3
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.067 133.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.070 34.9
Si (mp-149) <1 0 0> <1 0 0> 0.070 60.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.070 34.9
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.073 46.5
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.074 235.1
Si (mp-149) <1 1 0> <1 1 0> 0.074 85.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.076 60.5
Ge (mp-32) <1 0 0> <1 0 0> 0.077 33.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.080 53.7
WS2 (mp-224) <1 0 0> <1 1 0> 0.080 228.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.081 85.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.083 76.0
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.084 104.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.089 60.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.097 87.3
CdS (mp-672) <0 0 1> <1 1 1> 0.099 46.5
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.105 215.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.108 107.5
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.114 104.5
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.115 152.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.116 180.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
309 138 138 0 0 0
138 309 138 0 0 0
138 138 309 0 0 0
0 0 0 146 0 0
0 0 0 0 146 0
0 0 0 0 0 146
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.4 -1.4 0 0 0
-1.4 4.5 -1.4 0 0 0
-1.4 -1.4 4.5 0 0 0
0 0 0 6.9 0 0
0 0 0 0 6.9 0
0 0 0 0 0 6.9
Shear Modulus GV
122 GPa
Bulk Modulus KV
195 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
195 GPa
Shear Modulus GVRH
118 GPa
Bulk Modulus KVRH
195 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Be_sv Co
Final Energy/Atom
-5.7383 eV
Corrected Energy
-11.4765 eV
-11.4765 eV = -11.4765 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150619
  • 616204
  • 58693
  • 616206

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)