material

Sr(AlSi)2

ID:

mp-6931

DOI:

10.17188/1282062


Tags: Strontium aluminium silicide (1/2/2)

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
-0.296 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
2.88 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 1 1> <0 0 1> 0.000 199.2
CdS (mp-672) <0 0 1> <0 0 1> 0.000 15.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.001 183.9
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.001 169.2
Si (mp-149) <1 1 0> <1 1 1> 0.001 169.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 199.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.003 199.2
Mg (mp-153) <0 0 1> <0 0 1> 0.004 61.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.004 107.3
InP (mp-20351) <1 1 1> <0 0 1> 0.004 61.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.006 199.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.012 107.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.013 107.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.017 107.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.027 199.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.028 61.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.028 61.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.029 15.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.034 94.0
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.038 225.5
CdS (mp-672) <1 0 1> <0 0 1> 0.042 229.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.046 199.2
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.049 306.5
Te2W (mp-22693) <1 1 0> <1 1 1> 0.050 112.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.051 183.9
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.052 162.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.052 183.9
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.053 291.1
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.053 169.2
Au (mp-81) <1 0 0> <0 0 1> 0.056 122.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.056 229.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.057 321.8
AlN (mp-661) <1 1 1> <0 0 1> 0.063 229.8
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.064 219.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.066 46.0
Te2W (mp-22693) <1 1 1> <0 0 1> 0.068 229.8
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.069 279.0
Mg (mp-153) <1 1 0> <0 0 1> 0.070 229.8
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.073 279.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.075 199.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.076 199.2
LaF3 (mp-905) <1 1 1> <1 0 1> 0.076 104.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.080 306.5
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.083 313.9
LaF3 (mp-905) <1 0 0> <1 1 0> 0.084 54.3
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.085 156.6
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.099 306.5
GaP (mp-2490) <1 1 0> <1 1 1> 0.101 169.2
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.101 174.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.102 153.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 37 27 -9 0 0
37 125 27 9 0 0
27 27 103 0 0 0
-9 9 0 33 0 0
0 0 0 0 33 -9
0 0 0 0 -9 44
Compliance Tensor Sij (10-12Pa-1)
9.4 -2.7 -1.8 3.2 0 0
-2.7 9.4 -1.8 -3.2 0 0
-1.8 -1.8 10.6 0 0 0
3.2 -3.2 0 31.5 0 0
0 0 0 0 31.5 6.4
0 0 0 0 6.4 24.1
Shear Modulus GV
40 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Al Si Sr_sv
Final Energy/Atom
-4.3023 eV
Corrected Energy
-21.5115 eV
-21.5115 eV = -21.5115 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 419886

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)