material

Ba(AlSi)2

ID:

mp-12863

DOI:

10.17188/1189231


Tags: Barium aluminium silicide (1/2/2) - beta

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
-0.287 eV

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

Energy Above Hull / Atom
0.007 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
3.58 g/cm3

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

Decomposes To
Ba(AlSi)2
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.008 71.5
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.009 214.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.011 153.5
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.014 153.5
Ni (mp-23) <1 0 0> <0 0 1> 0.017 161.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.018 161.0
CdS (mp-672) <1 0 1> <0 0 1> 0.018 196.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.021 76.8
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.022 228.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.025 143.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.025 35.8
InP (mp-20351) <1 0 0> <0 0 1> 0.030 35.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.031 375.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.037 153.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.038 230.3
CdS (mp-672) <1 0 0> <1 0 1> 0.039 57.1
GaSe (mp-1943) <1 0 0> <1 0 0> 0.040 271.4
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.043 285.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.048 339.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.053 307.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.070 71.5
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.072 125.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.076 17.9
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.078 228.6
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.083 161.0
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.091 268.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.095 89.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.095 196.7
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.098 153.5
InP (mp-20351) <1 1 0> <1 1 0> 0.104 153.5
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.105 108.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.106 214.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.111 304.1
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.113 76.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.115 339.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.116 89.4
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.117 230.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.118 286.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.120 271.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.120 161.0
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.125 232.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.128 357.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.129 357.7
BN (mp-984) <1 0 1> <1 0 0> 0.131 217.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.133 196.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.135 89.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.144 71.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.149 307.0
GaTe (mp-542812) <0 0 1> <1 0 1> 0.149 228.6
SiC (mp-7631) <1 0 0> <0 0 1> 0.151 232.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
88 39 36 0 0 0
39 88 36 0 0 0
36 36 36 0 0 0
0 0 0 31 0 0
0 0 0 0 31 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
19.3 -1.1 -18.2 0 0 0
-1.1 19.3 -18.2 0 0 0
-18.2 -18.2 64 0 0 0
0 0 0 32.5 0 0
0 0 0 0 32.5 0
0 0 0 0 0 25.1
Shear Modulus GV
27 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
2.81
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Al Si Ba_sv
Final Energy/Atom
-4.3419 eV
Corrected Energy
-21.7094 eV
-21.7094 eV = -21.7094 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 153385

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)