material

AlBiO3

ID:

mp-551918

DOI:

10.17188/1267520


Tags: Bismuth aluminium trioxide

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
-2.518 eV

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

Energy Above Hull / Atom
0.053 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
8.30 g/cm3

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

Decomposes To
Al4Bi2O9 + Bi2O3
Band Gap
2.978 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 [161]
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%)

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]
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 76.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 76.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.001 177.8
AlN (mp-661) <0 0 1> <0 0 1> 0.001 25.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 25.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.003 304.7
AlN (mp-661) <1 1 0> <1 0 0> 0.011 218.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.031 76.2
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.035 127.0
TiO2 (mp-390) <1 1 1> <1 0 0> 0.036 218.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.042 76.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.043 304.7
AlN (mp-661) <1 0 0> <1 0 0> 0.061 218.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.069 251.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.082 177.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.091 218.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.094 126.0
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.098 152.4
Si (mp-149) <1 1 0> <1 1 0> 0.099 126.0
Al (mp-134) <1 1 0> <1 1 0> 0.099 251.9
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.100 203.2
CdS (mp-672) <1 0 0> <1 0 0> 0.105 145.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.106 228.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.111 126.0
SiC (mp-11714) <1 1 0> <1 0 0> 0.116 218.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.125 126.0
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.136 218.2
C (mp-48) <0 0 1> <0 0 1> 0.137 101.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.155 279.3
Te2W (mp-22693) <0 1 1> <1 0 0> 0.171 290.9
Mg (mp-153) <0 0 1> <0 0 1> 0.185 330.1
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.202 304.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.230 218.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.236 218.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.242 330.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.248 126.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.248 72.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.252 101.6
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.278 330.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.278 76.2
C (mp-66) <1 0 0> <1 0 0> 0.284 290.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.286 25.4
GaN (mp-804) <0 0 1> <0 0 1> 0.286 228.6
Ag (mp-124) <1 0 0> <1 1 1> 0.289 257.0
SiC (mp-11714) <1 1 1> <1 0 0> 0.291 218.2
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.293 254.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.302 218.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.302 25.4
Mg (mp-153) <1 0 1> <0 0 1> 0.305 279.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.311 126.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
288 112 41 33 0 0
112 288 41 -33 0 0
41 41 218 -0 0 0
33 -33 -0 58 0 0
0 0 0 0 58 33
0 0 0 0 33 88
Compliance Tensor Sij (10-12Pa-1)
4.9 -2.3 -0.5 -4 0 0
-2.3 4.9 -0.5 4 0 0
-0.5 -0.5 4.8 0 0 0
-4 4 0 21.7 0 0
0 0 0 0 21.7 -8
0 0 0 0 -8 14.3
Shear Modulus GV
81 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
125 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
1.64
Poisson's Ratio
0.27

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 3.00037 0.81498
0.81498 -0.81498 0.00000 3.00037 0.00000 0.00000
2.08379 2.08379 4.11937 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
4.11937 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: O Al O Bi O Al Bi O
Final Energy/Atom
-6.5840 eV
Corrected Energy
-70.0535 eV
-70.0535 eV = -65.8398 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 171708

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)