material

BaAlSi
ID:

mp-13149
DOI:

10.17188/1189416

Tags: Barium aluminium silicide (1/1/1) - (SrPtSb)-type

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
-0.382 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
3.81 g/cm3

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

Decomposes To
Stable
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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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%)

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 1> <0 0 1> 0.001 210.3
Al (mp-134) <1 1 1> <0 0 1> 0.002 113.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.004 210.3
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.017 168.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.019 210.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.021 155.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.021 113.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.034 112.1
Mg (mp-153) <0 0 1> <0 0 1> 0.040 113.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.040 38.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.041 307.3
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.044 258.8
MgO (mp-1265) <1 1 1> <1 1 0> 0.051 155.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.055 307.3
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.057 291.5
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.060 233.0
BN (mp-984) <1 1 1> <1 0 0> 0.064 67.3
LiF (mp-1138) <1 0 0> <1 0 1> 0.064 82.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.073 210.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.080 210.3
Ni (mp-23) <1 1 1> <0 0 1> 0.086 64.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.090 64.7
GaN (mp-804) <1 0 0> <1 0 0> 0.092 67.3
GaN (mp-804) <1 1 0> <1 1 0> 0.093 116.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.096 349.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.115 157.0
C (mp-48) <1 1 0> <1 0 0> 0.116 67.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.119 64.7
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.119 275.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.120 210.3
BN (mp-984) <0 0 1> <0 0 1> 0.123 16.2
KP(HO2)2 (mp-23959) <1 1 1> <1 1 0> 0.124 155.4
Cu (mp-30) <1 1 0> <1 0 0> 0.125 112.1
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.126 291.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.130 210.3
Ni (mp-23) <1 1 0> <1 1 0> 0.131 155.4
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.132 291.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.133 194.1
InAs (mp-20305) <1 1 0> <1 0 0> 0.134 269.1
Si (mp-149) <1 1 1> <0 0 1> 0.135 210.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.136 194.1
TiO2 (mp-390) <1 1 1> <1 1 0> 0.138 271.9
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.141 276.5
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.143 269.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.144 210.3
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.146 336.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.149 269.1
Si (mp-149) <1 1 0> <1 0 0> 0.150 336.4
LaF3 (mp-905) <1 0 0> <0 0 1> 0.155 161.7
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.158 221.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
115 31 22 0 0 0
31 115 22 0 0 0
22 22 73 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
9.7 -2.2 -2.2 0 0 0
-2.2 9.7 -2.2 0 0 0
-2.2 -2.2 15 0 0 0
0 0 0 28.2 0 0
0 0 0 0 28.2 0
0 0 0 0 0 23.8
Shear Modulus GV
38 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.19

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SmB2 (mp-10141) 0.0356 0.127 2
DyB2 (mp-2057) 0.1217 0.000 2
BaSi2 (mp-7701) 0.0301 0.036 2
GdB2 (mp-425) 0.0242 0.069 2
TbB2 (mp-965) 0.0943 0.000 2
KZnSb (mp-10161) 0.0371 0.010 3
BaAlGe (mp-13272) 0.0701 0.000 3
KZnAs (mp-7421) 0.0802 0.000 3
KZnSb (mp-7438) 0.1219 0.000 3
NaBeAs (mp-9573) 0.1068 0.000 3
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
40
U Values
--
Pseudopotentials
VASP PAW: Al Si Ba_sv
Final Energy/Atom
-4.0821 eV
Corrected Energy
-12.2464 eV
-12.2464 eV = -12.2464 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 162866
Submitted by

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)