material

AlBO3

ID:

mp-8110

DOI:

10.17188/1282213


Tags: Aluminium borate

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
-3.134 eV

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

Energy Above Hull / Atom
0.031 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
3.50 g/cm3

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

Decomposes To
Al4(B2O5)3 + Al5BO9
Band Gap
5.831 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
R3c [167]
Hall
-R 3 2"c
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 228.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 228.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 52.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 228.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 228.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.004 70.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.004 228.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.005 334.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.007 334.0
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.007 125.3
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.007 217.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.012 158.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.014 52.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.015 158.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.035 228.5
Ge (mp-32) <1 1 1> <0 0 1> 0.036 228.5
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.043 250.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.043 70.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.049 70.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.078 217.0
WS2 (mp-224) <1 0 1> <1 0 1> 0.083 325.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.083 123.1
BN (mp-984) <0 0 1> <0 0 1> 0.089 70.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.095 211.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.096 334.0
ZnO (mp-2133) <1 0 1> <1 1 0> 0.096 217.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.117 211.0
AlN (mp-661) <1 1 1> <0 0 1> 0.128 228.5
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.130 313.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.141 313.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.146 125.3
ZnO (mp-2133) <1 1 0> <0 0 1> 0.149 211.0
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.175 211.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.178 281.3
Al (mp-134) <1 1 1> <0 0 1> 0.180 334.0
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.186 211.0
Si (mp-149) <1 1 0> <0 0 1> 0.188 211.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.209 123.1
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.210 140.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.221 281.3
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.231 125.3
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.231 217.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.244 228.5
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.246 125.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.247 158.2
C (mp-48) <1 0 0> <0 0 1> 0.247 175.8
Si (mp-149) <1 1 1> <0 0 1> 0.250 52.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.253 228.5
AlN (mp-661) <0 0 1> <0 0 1> 0.254 158.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.263 52.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
482 139 84 20 0 0
139 482 84 -20 0 0
84 84 317 -0 0 0
20 -20 -0 105 0 0
0 0 0 0 105 20
0 0 0 0 20 171
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.6 -0.5 -0.6 0 0
-0.6 2.4 -0.5 0.6 0 0
-0.5 -0.5 3.4 0 0 0
-0.6 0.6 0 9.7 0 0
0 0 0 0 9.7 -1.2
0 0 0 0 -1.2 6
Shear Modulus GV
141 GPa
Bulk Modulus KV
210 GPa
Shear Modulus GR
131 GPa
Bulk Modulus KR
199 GPa
Shear Modulus GVRH
136 GPa
Bulk Modulus KVRH
205 GPa
Elastic Anisotropy
0.47
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: B O Al
Final Energy/Atom
-7.7589 eV
Corrected Energy
-81.8025 eV
-81.8025 eV = -77.5887 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30538

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)