material

Al4Bi2O9
ID:

mp-23426
DOI:

10.17188/1199503

Tags: Dibismuth tetraaluminium oxide Tetraaluminium dibismuth oxide Dibismuth tetraaluminate

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
-2.874 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
6.01 g/cm3

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

Decomposes To
Stable
Band Gap
2.753 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
Pbam [55]
Hall
-P 2 2ab
Point Group
mmm
Crystal System
orthorhombic

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]
GaP (mp-2490) <1 1 0> <1 0 0> 0.002 128.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.005 314.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.005 134.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.006 134.7
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.010 224.4
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.011 224.4
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.012 261.6
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.012 314.2
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.014 128.4
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.016 128.4
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.017 95.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.022 314.2
AlN (mp-661) <0 0 1> <0 1 0> 0.028 237.9
SiC (mp-11714) <1 0 0> <1 0 1> 0.035 156.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.036 319.6
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.036 128.4
BN (mp-984) <0 0 1> <0 1 0> 0.037 190.3
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.037 89.8
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.039 224.4
GaSe (mp-1943) <0 0 1> <0 1 0> 0.041 190.3
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.046 274.9
Si (mp-149) <1 1 1> <0 0 1> 0.055 314.2
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.058 95.1
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.058 142.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.060 314.2
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.062 79.9
LiF (mp-1138) <1 1 0> <0 1 0> 0.065 47.6
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.065 333.0
Si (mp-149) <1 1 0> <1 0 0> 0.066 128.4
BN (mp-984) <1 0 0> <1 0 1> 0.068 78.3
BN (mp-984) <1 1 0> <0 0 1> 0.068 134.7
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.071 128.4
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.072 95.1
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.077 159.8
AlN (mp-661) <1 1 0> <1 1 1> 0.079 274.9
Mg (mp-153) <1 0 0> <0 1 0> 0.084 285.4
C (mp-48) <1 1 1> <0 1 0> 0.090 237.9
KCl (mp-23193) <1 0 0> <0 1 1> 0.095 327.0
Al (mp-134) <1 0 0> <0 1 1> 0.098 65.4
TiO2 (mp-390) <0 0 1> <0 1 1> 0.101 130.8
MgO (mp-1265) <1 1 0> <0 1 0> 0.105 285.4
Ge (mp-32) <1 1 0> <0 1 0> 0.106 47.6
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.107 159.8
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.110 256.7
Te2W (mp-22693) <0 1 0> <0 0 1> 0.114 269.3
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.116 65.4
Mg (mp-153) <1 1 0> <1 0 0> 0.117 256.7
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.120 156.6
C (mp-48) <1 1 0> <0 0 1> 0.120 134.7
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.125 142.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
167 77 51 0 0 0
77 189 62 0 0 0
51 62 230 0 0 0
0 0 0 78 0 0
0 0 0 0 56 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
7.6 -2.8 -0.9 0 0 0
-2.8 6.9 -1.2 0 0 0
-0.9 -1.2 4.9 0 0 0
0 0 0 12.8 0 0
0 0 0 0 18 0
0 0 0 0 0 10.7
Shear Modulus GV
72 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.23

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ga2Fe2Bi2O9 (mp-649039) 0.1858 0.210 4
Li2Nb(PO4)2 (mp-760377) 0.5792 0.100 4
Li2V(PO4)2 (mp-763559) 0.5917 0.056 4
Li2Cr(PO4)2 (mp-764976) 0.5803 0.058 4
Li2Mn4O3F8 (mp-765991) 0.6039 0.069 4
Al4Bi2O9 (mvc-16101) 0.0011 0.000 3
Eu2Al4O9 (mp-771815) 0.3821 0.091 3
Fe4Bi2O9 (mp-540741) 0.2166 0.026 3
Ga4Bi2O9 (mp-23519) 0.1388 0.000 3
La2Ga4O9 (mp-771697) 0.3746 0.088 3
CaCrNiP2O9 (mvc-8343) 0.6213 0.003 5
CaFeNiP2O9 (mvc-8266) 0.6220 0.029 5
CaNiMoP2O9 (mvc-8734) 0.6296 0.019 5
CaVNiP2O9 (mp-25785) 0.6224 0.000 5
Al9Fe2Si4HO24 (mp-744386) 0.5290 0.058 5
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
12
U Values
--
Pseudopotentials
VASP PAW: O Al Bi
Final Energy/Atom
-6.9311 eV
Corrected Energy
-220.5750 eV
-220.5750 eV = -207.9338 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 200051
  • 26807
  • 20069
  • 88775
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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)