material

B

ID:

mp-160

DOI:

10.17188/1191505


Tags: Boron (12) - alpha Boron - alpha Boron

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
0.000 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
2.48 g/cm3

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

Decomposes To
Stable
Band Gap
1.431 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
PbS (mp-21276) <1 1 1> <0 0 1> 0.000 62.4
Ag (mp-124) <1 1 1> <0 0 1> 0.002 270.3
Au (mp-81) <1 1 1> <0 0 1> 0.007 270.3
TiO2 (mp-390) <0 0 1> <1 1 1> 0.011 217.1
MgO (mp-1265) <1 0 0> <1 1 1> 0.011 108.5
GaN (mp-804) <0 0 1> <0 0 1> 0.018 62.4
Cu (mp-30) <1 1 1> <0 0 1> 0.020 270.3
PbS (mp-21276) <1 0 0> <1 1 1> 0.023 108.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.025 270.3
LaF3 (mp-905) <1 1 0> <1 0 0> 0.032 184.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.048 270.3
ZnO (mp-2133) <1 0 0> <1 0 1> 0.054 259.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.072 62.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.073 62.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.073 270.3
C (mp-48) <1 1 1> <0 0 1> 0.086 270.3
TiO2 (mp-390) <1 0 0> <1 0 1> 0.087 259.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.089 270.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.119 332.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.122 83.2
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.126 228.7
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.126 324.6
BN (mp-984) <0 0 1> <0 0 1> 0.126 145.6
C (mp-48) <0 0 1> <0 0 1> 0.128 20.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.137 307.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.139 270.3
InP (mp-20351) <1 1 1> <0 0 1> 0.140 62.4
Mg (mp-153) <0 0 1> <0 0 1> 0.142 62.4
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.143 184.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.144 311.9
C (mp-66) <1 0 0> <0 0 1> 0.144 228.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.145 83.2
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.145 228.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.178 145.6
InP (mp-20351) <1 1 0> <0 0 1> 0.184 249.5
AlN (mp-661) <1 0 1> <0 0 1> 0.188 270.3
CdS (mp-672) <0 0 1> <0 0 1> 0.192 62.4
C (mp-66) <1 1 1> <0 0 1> 0.196 270.3
LaF3 (mp-905) <0 0 1> <1 0 0> 0.200 184.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.217 187.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.221 270.3
BN (mp-984) <1 1 0> <0 0 1> 0.222 270.3
Al (mp-134) <1 1 1> <0 0 1> 0.234 83.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.237 332.7
Mg (mp-153) <1 1 1> <0 0 1> 0.244 207.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.245 270.3
CdS (mp-672) <1 0 0> <0 0 1> 0.264 228.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.266 145.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.272 270.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.282 104.0
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(1120) 2.74, 0.17 0.70
(0001) 3.24, 0.20 0.30

Average (area-fraction-weighted) surface energy:
     γ = 2.89, 0.18

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
453 113 43 25 -0 0
113 453 43 -25 -0 0
43 43 602 -0 -0 -0
25 -25 -0 208 -0 -0
-0 -0 -0 -0 208 25
0 0 -0 -0 25 170
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.6 -0.1 -0.4 0 0
-0.6 2.4 -0.1 0.4 0 0
-0.1 -0.1 1.7 0 0 0
-0.4 0.4 0 4.9 0 0
0 0 0 0 4.9 -0.7
0 0 0 0 -0.7 6
Shear Modulus GV
204 GPa
Bulk Modulus KV
212 GPa
Shear Modulus GR
196 GPa
Bulk Modulus KR
211 GPa
Shear Modulus GVRH
200 GPa
Bulk Modulus KVRH
211 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.14

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: B
Final Energy/Atom
-6.6785 eV
Corrected Energy
-80.1423 eV
-80.1423 eV = -80.1423 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56992
  • 26487
  • 108026
  • 62747
  • 94429
  • 181823

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)