material

BeAlB
ID:

mp-4262
DOI:

10.17188/1208011

Tags: Aluminum beryllium boride (1/1/1)

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
NM
Formation Energy / Atom
-0.052 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
2.54 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 43351 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
TePb (mp-19717) <1 1 1> <1 1 1> 0.000 298.6
Ni (mp-23) <1 1 0> <1 1 0> 0.000 34.8
Ni (mp-23) <1 0 0> <1 0 0> 0.000 24.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.002 197.0
GaN (mp-804) <0 0 1> <1 1 1> 0.003 170.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.006 123.1
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.010 170.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.010 139.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.013 298.6
Al (mp-134) <1 1 0> <1 1 0> 0.024 69.7
BN (mp-984) <0 0 1> <1 1 1> 0.026 170.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.026 197.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.027 170.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.028 139.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.030 221.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.030 123.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.035 221.7
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.036 278.6
C (mp-48) <1 0 0> <1 0 0> 0.038 270.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.039 123.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.048 221.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.054 313.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.063 69.7
Ge (mp-32) <1 1 1> <1 1 1> 0.072 170.6
Ge (mp-32) <1 1 0> <1 1 0> 0.075 139.3
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.081 278.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.084 197.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.086 221.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.086 123.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.088 123.1
NaCl (mp-22862) <1 1 1> <1 1 1> 0.102 170.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.103 221.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.106 139.3
Cu (mp-30) <1 1 1> <1 1 1> 0.107 298.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.109 278.6
AlN (mp-661) <1 0 1> <1 0 0> 0.112 270.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.117 104.5
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.118 128.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.121 104.5
Ni (mp-23) <1 1 1> <1 0 0> 0.132 172.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.140 69.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.145 123.1
Ag (mp-124) <1 0 0> <1 0 0> 0.146 221.7
GaN (mp-804) <1 1 1> <1 0 0> 0.149 123.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.158 278.6
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.162 172.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.163 197.0
C (mp-48) <1 0 1> <1 1 0> 0.186 243.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.188 170.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.189 170.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
372 26 26 0 0 0
26 372 26 0 0 0
26 26 372 0 0 0
0 0 0 108 0 0
0 0 0 0 108 0
0 0 0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.2 -0.2 0 0 0
-0.2 2.7 -0.2 0 0 0
-0.2 -0.2 2.7 0 0 0
0 0 0 9.2 0 0
0 0 0 0 9.2 0
0 0 0 0 0 9.2
Shear Modulus GV
134 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
127 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
131 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.15

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgAgAs (mp-3477) 0.0000 0.170 3
VSbRu (mp-31455) 0.0000 0.025 3
TbNiSb (mp-3716) 0.0000 0.000 3
ZnNiSb (mp-11621) 0.0000 0.000 3
ErSbPd (mp-11836) 0.0000 0.000 3
Be2B (mp-1432) 0.0000 0.055 2
PaO2 (mp-2364) 0.0000 0.000 2
PRh2 (mp-2732) 0.0000 0.000 2
LuH2 (mp-24288) 0.0000 0.000 2
VH2 (mp-24728) 0.0000 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 Al B
Final Energy/Atom
-4.7739 eV
Corrected Energy
-14.3216 eV
-14.3216 eV = -14.3216 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 43351
  • 43828
Submitted by
User remarks:
  • Aluminum beryllium boride (1/1/1)

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)