material

Be2B

ID:

mp-1432

DOI:

10.17188/1190608


Tags: Beryllium boride (2/1) Boron beryllium (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
Unknown
Formation Energy / Atom
0.035 eV

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

Energy Above Hull / Atom
0.054 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
2.01 g/cm3

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

Decomposes To
B + Be4B
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
Fm3m [225]
Hall
-F 4 2 3
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 ↑ ↓

  • 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]
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.000 104.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.000 324.8
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.001 144.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 83.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.002 324.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.002 187.9
Cu (mp-30) <1 0 0> <1 0 0> 0.002 104.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.008 177.2
Ge (mp-32) <1 0 0> <1 0 0> 0.016 167.1
GaN (mp-804) <1 0 1> <1 0 0> 0.016 229.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.018 108.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.020 271.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.022 108.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.023 88.6
BN (mp-984) <1 1 1> <1 0 0> 0.023 271.5
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.029 108.5
CdSe (mp-2691) <1 1 0> <1 1 0> 0.032 324.8
GaN (mp-804) <0 0 1> <1 1 1> 0.040 36.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.048 167.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.049 324.8
CdS (mp-672) <0 0 1> <1 1 1> 0.061 108.5
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.067 355.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.075 118.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.076 167.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.077 324.8
Ag (mp-124) <1 1 0> <1 1 0> 0.081 265.8
C (mp-48) <0 0 1> <1 1 0> 0.086 147.7
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.086 118.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.090 253.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.093 88.6
CsI (mp-614603) <1 1 1> <1 1 1> 0.093 108.5
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.094 118.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.099 144.7
SiC (mp-7631) <1 0 0> <1 1 0> 0.100 324.8
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.104 324.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.105 324.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.110 104.4
AlN (mp-661) <0 0 1> <1 1 1> 0.115 108.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.118 271.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.122 187.9
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.122 313.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.123 271.5
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.127 236.3
C (mp-48) <1 0 0> <1 0 0> 0.130 229.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.138 187.9
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.148 236.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.149 88.6
WS2 (mp-224) <1 0 1> <1 0 0> 0.151 187.9
Au (mp-81) <1 1 0> <1 1 0> 0.159 265.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.162 108.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
234 108 108 0 0 0
108 234 108 0 0 0
108 108 234 0 0 0
0 0 0 123 0 0
0 0 0 0 123 0
0 0 0 0 0 123
Compliance Tensor Sij (10-12Pa-1)
6 -1.9 -1.9 0 0 0
-1.9 6 -1.9 0 0 0
-1.9 -1.9 6 0 0 0
0 0 0 8.2 0 0
0 0 0 0 8.2 0
0 0 0 0 0 8.2
Shear Modulus GV
99 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
150 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Be_sv B
Final Energy/Atom
-4.6781 eV
Corrected Energy
-14.0342 eV
-14.0342 eV = -14.0342 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 20384
  • 108027
  • 181775

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)