material

BaAl2
ID:

mp-551
DOI:

10.17188/1267448

Tags: High pressure experimental phase Barium aluminide (1/2) Aluminium barium (2/1) - HP

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
-0.195 eV

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

Energy Above Hull / Atom
0.038 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
4.08 g/cm3

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

Decomposes To
Ba21Al40 + BaAl4
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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 291.7
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.001 126.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.001 72.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.001 103.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.003 145.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.003 206.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.007 218.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.017 126.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.017 72.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.017 103.1
Al (mp-134) <1 0 0> <1 0 0> 0.018 145.9
Al (mp-134) <1 1 0> <1 1 0> 0.018 206.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.020 72.9
Ag (mp-124) <1 0 0> <1 0 0> 0.032 291.7
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.043 126.3
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.048 252.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.059 72.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.059 103.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.060 145.9
Ni (mp-23) <1 1 0> <1 1 0> 0.066 103.1
Cu (mp-30) <1 1 0> <1 1 0> 0.081 206.3
Au (mp-81) <1 0 0> <1 0 0> 0.083 291.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.101 218.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.127 291.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.142 291.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.172 291.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.192 291.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.195 291.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.248 103.1
Ge (mp-32) <1 0 0> <1 0 0> 0.258 291.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.260 145.9
Si (mp-149) <1 0 0> <1 0 0> 0.270 145.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.289 206.3
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.293 206.3
InP (mp-20351) <1 0 0> <1 0 0> 0.313 72.9
InP (mp-20351) <1 1 0> <1 1 0> 0.313 103.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.324 206.3
BN (mp-984) <0 0 1> <1 0 0> 0.383 218.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.383 218.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.386 218.8
ZnO (mp-2133) <1 1 1> <1 0 0> 0.388 291.7
LiF (mp-1138) <1 0 0> <1 1 1> 0.410 252.7
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.444 218.8
C (mp-66) <1 1 1> <1 0 0> 0.456 218.8
Te2W (mp-22693) <0 1 1> <1 0 0> 0.579 291.7
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.592 145.9
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.630 218.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.738 291.7
GaSb (mp-1156) <1 1 0> <1 0 0> 0.899 218.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 1.009 291.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
85 21 21 0 0 0
21 85 21 0 0 0
21 21 85 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
13.1 -2.6 -2.6 0 0 0
-2.6 13.1 -2.6 0 0 0
-2.6 -2.6 13.1 0 0 0
0 0 0 31.6 0 0
0 0 0 0 31.6 0
0 0 0 0 0 31.6
Shear Modulus GV
32 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
42 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbNi4Au (mp-1024977) 0.0000 0.040 3
TmInCu4 (mp-1024957) 0.0028 0.000 3
GdNi4Au (mp-1077131) 0.0027 0.001 3
YbCu4Au (mp-1077165) 0.0028 0.000 3
GdInCu4 (mp-1077293) 0.0009 0.000 3
TmAl2 (mp-858) 0.0000 0.000 2
HoRh2 (mp-546) 0.0000 0.000 2
PrS2 (mp-12117) 0.0000 1.494 2
PrPt2 (mp-1061) 0.0000 0.000 2
PrRu2 (mp-2665) 0.0000 0.000 2
Co (mp-1072089) 0.0000 0.207 1
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: Al Ba_sv
Final Energy/Atom
-3.3357 eV
Corrected Energy
-20.0140 eV
-20.0140 eV = -20.0140 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 246193
  • 57512
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium aluminide (1/2)

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)