material

AlB2

ID:

mp-944

DOI:

10.17188/1272697


Tags: Aluminium boride (1/2) Aluminum 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
Unknown
Formation Energy / Atom
-0.044 eV

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

Energy Above Hull / Atom
0.012 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
3.15 g/cm3

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

Decomposes To
Al23B50 + Al
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 ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 23.5
AlN (mp-661) <0 0 1> <0 0 1> 0.000 101.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.003 31.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.003 31.3
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.006 242.7
Ni (mp-23) <1 1 1> <0 0 1> 0.007 148.8
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.009 305.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.011 101.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.022 187.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.023 70.5
LaF3 (mp-905) <0 0 1> <1 0 0> 0.024 226.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.028 23.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.031 195.8
BN (mp-984) <1 1 1> <1 1 1> 0.033 168.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.034 85.3
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.034 153.5
LaF3 (mp-905) <1 0 0> <1 0 1> 0.035 213.9
Te2W (mp-22693) <1 1 1> <1 0 0> 0.039 226.5
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.039 125.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.056 187.6
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.060 153.5
GaTe (mp-542812) <0 0 1> <1 0 0> 0.065 305.2
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.068 136.4
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.068 219.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.068 285.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.079 206.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.081 157.5
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.082 285.5
CdS (mp-672) <1 0 1> <0 0 1> 0.091 164.4
Al (mp-134) <1 1 1> <0 0 1> 0.093 195.8
AlN (mp-661) <1 1 1> <1 0 0> 0.094 196.9
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.097 204.6
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.104 176.1
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.112 213.9
ZnO (mp-2133) <1 0 1> <1 1 0> 0.131 119.4
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.133 137.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.138 137.8
InP (mp-20351) <1 1 0> <1 0 1> 0.151 50.3
PbS (mp-21276) <1 1 0> <1 0 1> 0.154 50.3
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.155 314.5
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.158 239.0
GaTe (mp-542812) <0 1 0> <0 0 1> 0.159 187.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.160 216.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.164 219.3
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.164 226.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.176 195.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.177 195.8
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.180 85.3
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.181 206.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.181 216.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
553 99 9 0 0 0
99 553 9 0 0 0
9 9 376 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 227
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.3 0 0 0 0
-0.3 1.9 0 0 0 0
0 0 2.7 0 0 0
0 0 0 24.1 0 0
0 0 0 0 24.1 0
0 0 0 0 0 4.4
Shear Modulus GV
153 GPa
Bulk Modulus KV
191 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
117 GPa
Bulk Modulus KVRH
185 GPa
Elastic Anisotropy
4.52
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: B Al
Final Energy/Atom
-5.7452 eV
Corrected Energy
-17.2356 eV
-17.2356 eV = -17.2356 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160898
  • 159334
  • 606057
  • 606058
  • 43851
  • 52282
  • 654653

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)