material

BeB2

ID:

mp-1009823

DOI:

10.17188/1326305


Tags: High pressure experimental phase Beryllium boride (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
Non-magnetic
Formation Energy / Atom
0.120 eV

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

Energy Above Hull / Atom
0.126 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
2.38 g/cm3

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

Decomposes To
Be4B + B
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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 66.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.001 66.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.002 210.3
Ge (mp-32) <1 1 1> <0 0 1> 0.002 230.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.002 235.5
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.007 233.1
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.010 143.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.011 66.9
Si (mp-149) <1 1 1> <0 0 1> 0.016 52.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.020 52.0
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.022 32.7
LaF3 (mp-905) <1 1 0> <1 1 0> 0.023 276.8
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.025 87.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.028 230.4
C (mp-66) <1 1 0> <1 1 0> 0.030 72.8
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.034 143.0
C (mp-66) <1 0 0> <1 1 0> 0.039 102.0
LiF (mp-1138) <1 0 0> <1 1 0> 0.040 116.6
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.041 168.2
CdS (mp-672) <1 1 1> <1 0 0> 0.042 210.3
GaTe (mp-542812) <1 0 1> <1 0 0> 0.044 294.4
C (mp-66) <1 1 1> <0 0 1> 0.045 22.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.049 230.4
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.050 280.6
Al (mp-134) <1 1 0> <1 1 0> 0.054 116.6
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.054 116.6
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.057 235.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.059 230.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.059 302.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.060 22.3
AlN (mp-661) <1 1 1> <1 0 0> 0.060 143.0
WS2 (mp-224) <1 0 1> <0 0 1> 0.061 185.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.064 141.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.065 201.9
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.065 310.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.065 230.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.067 52.0
SiC (mp-11714) <1 1 1> <1 1 1> 0.068 163.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.070 116.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.074 66.9
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.074 275.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.076 168.2
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.077 311.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.081 151.4
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.082 168.4
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.082 276.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.084 159.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.091 66.9
MoS2 (mp-1434) <1 1 1> <1 0 1> 0.095 235.7
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.096 193.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
580 129 34 0 0 0
129 580 34 0 0 0
34 34 274 0 0 0
0 0 0 -0 -0 0
0 0 0 -0 -0 0
0 0 0 0 0 226
Compliance Tensor Sij (10-12Pa-1)
1.8 -0.4 -0.2 0 0 0
-0.4 1.8 -0.2 0 0 0
-0.2 -0.2 3.7 0 0 0
0 0 0 -4009 0 0
0 0 0 0 -4009 0
0 0 0 0 0 4.4
Shear Modulus GV
128 GPa
Bulk Modulus KV
203 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
171 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
187 GPa
Elastic Anisotropy
-1025.31
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
EuAsPd (mp-1025079) 0.0162 0.000 3
EuCuAs (mp-22277) 0.0049 0.000 3
BaSbAu (mp-568895) 0.0167 0.000 3
SrCuSb (mp-10749) 0.0185 0.000 3
EuZnSi (mp-21234) 0.0156 0.000 3
GdSi2 (mp-20125) 0.0070 0.026 2
MnB2 (mp-585) 0.0071 0.093 2
YGa2 (mp-1914) 0.0078 0.000 2
TbGa2 (mp-2684) 0.0101 0.000 2
GdGa2 (mp-19773) 0.0109 0.000 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 B
Final Energy/Atom
-5.5796 eV
Corrected Energy
-16.7387 eV
-16.7387 eV = -16.7387 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 237009
  • 186762
Submitted by
User remarks:
  • High pressure experimental phase
  • Beryllium boride (1/2)

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)