material

SrAlSi

ID:

mp-3698

DOI:

10.17188/1207287


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

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
-0.399 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
3.16 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 ↑ ↓

  • 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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 205.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.001 140.4
AlN (mp-661) <0 0 1> <0 0 1> 0.002 110.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.004 304.1
Fe3O4 (mp-19306) <1 1 0> <1 0 1> 0.005 102.7
KCl (mp-23193) <1 1 0> <1 1 1> 0.005 115.5
C (mp-48) <0 0 1> <0 0 1> 0.005 15.8
MgO (mp-1265) <1 1 0> <1 1 1> 0.006 77.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.007 299.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.008 205.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.008 205.0
SiC (mp-7631) <1 1 1> <1 1 0> 0.016 245.8
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.018 192.4
WS2 (mp-224) <1 1 0> <1 1 0> 0.019 316.0
Cu (mp-30) <1 1 1> <0 0 1> 0.022 205.0
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.023 205.5
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.023 192.4
GaN (mp-804) <0 0 1> <0 0 1> 0.024 63.1
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.029 202.7
PbS (mp-21276) <1 1 0> <1 1 1> 0.033 154.0
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.034 192.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.036 252.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.042 304.1
Mg (mp-153) <1 1 0> <1 1 1> 0.051 115.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.054 126.2
TiO2 (mp-390) <1 1 0> <1 0 0> 0.058 263.5
Al (mp-134) <1 1 0> <1 0 1> 0.058 205.5
GaN (mp-804) <1 1 0> <1 1 1> 0.061 115.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.069 205.0
AlN (mp-661) <1 0 1> <1 0 0> 0.071 162.2
Si (mp-149) <1 1 1> <0 0 1> 0.075 205.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.076 63.1
ZnO (mp-2133) <1 0 1> <1 0 1> 0.079 179.8
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.082 175.5
Te2W (mp-22693) <0 1 0> <1 0 0> 0.089 162.2
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.090 263.5
AlN (mp-661) <1 1 0> <0 0 1> 0.095 189.3
C (mp-48) <1 1 0> <1 0 0> 0.102 101.4
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.106 202.7
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.107 280.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.110 263.5
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.116 141.9
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.118 141.9
Ni (mp-23) <1 1 1> <0 0 1> 0.125 63.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.132 157.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.133 331.2
Mg (mp-153) <1 0 0> <1 0 0> 0.136 182.4
Ni (mp-23) <1 1 0> <1 1 1> 0.143 154.0
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.144 308.2
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.154 346.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
130 44 22 0 0 0
44 130 22 0 0 0
22 22 68 0 0 0
0 0 0 37 0 0
0 0 0 0 37 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
9 -2.7 -2 0 0 0
-2.7 9 -2 0 0 0
-2 -2 16.1 0 0 0
0 0 0 26.8 0 0
0 0 0 0 26.8 0
0 0 0 0 0 23.2
Shear Modulus GV
40 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Al Si Sr_sv
Final Energy/Atom
-4.0182 eV
Corrected Energy
-12.0545 eV
-12.0545 eV = -12.0545 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162865
  • 158842

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)