material

CaAlSi

ID:

mp-3173

DOI:

10.17188/1205871


Tags: Calcium aluminium silicide (1/1/1) - (SrPtSb)-type High pressure experimental phase Calcium aluminium silicide (1/1/1) - 1H

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
-0.378 eV

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

Energy Above Hull / Atom
0.003 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
2.35 g/cm3

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

Decomposes To
CaAlSi
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]
CdS (mp-672) <0 0 1> <0 0 1> 0.000 15.3
CdS (mp-672) <1 0 0> <1 0 1> 0.000 143.9
CdS (mp-672) <1 1 1> <0 0 1> 0.001 260.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.001 183.9
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.002 110.6
C (mp-66) <1 1 1> <1 0 0> 0.002 110.6
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.002 191.6
SiC (mp-8062) <1 0 0> <1 1 0> 0.003 95.8
Mg (mp-153) <0 0 1> <0 0 1> 0.003 61.3
InP (mp-20351) <1 1 1> <0 0 1> 0.004 61.3
InAs (mp-20305) <1 0 0> <1 1 0> 0.004 191.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.005 199.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.006 107.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.010 199.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.012 107.3
BN (mp-984) <1 0 1> <1 0 0> 0.014 221.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.014 107.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.018 107.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.028 239.7
CdSe (mp-2691) <1 0 0> <1 1 0> 0.029 191.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.031 199.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.031 61.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.031 61.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.041 15.3
GaSb (mp-1156) <1 0 0> <1 1 0> 0.045 191.6
Te2W (mp-22693) <1 1 0> <1 1 0> 0.052 223.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.053 199.3
BN (mp-984) <0 0 1> <1 0 0> 0.057 55.3
CdS (mp-672) <1 0 1> <1 0 0> 0.060 129.1
Au (mp-81) <1 0 0> <0 0 1> 0.063 122.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.064 229.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.069 110.6
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.069 287.4
PbSe (mp-2201) <1 0 0> <1 1 0> 0.070 191.6
Mg (mp-153) <1 0 0> <1 0 0> 0.070 166.0
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.075 202.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.078 110.6
Te2W (mp-22693) <1 1 1> <0 0 1> 0.083 229.9
ZnO (mp-2133) <1 1 0> <1 0 1> 0.083 119.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.084 295.0
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.087 331.9
LaF3 (mp-905) <1 0 0> <1 1 0> 0.088 159.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.089 199.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.090 46.0
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.099 177.1
Au (mp-81) <1 1 0> <1 0 0> 0.100 73.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.100 199.3
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.103 215.8
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.110 248.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.121 138.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
146 63 18 0 0 0
63 146 18 0 0 0
18 18 74 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)
8.5 -3.5 -1.2 0 0 0
-3.5 8.5 -1.2 0 0 0
-1.2 -1.2 14 0 0 0
0 0 0 27.6 0 0
0 0 0 0 27.6 0
0 0 0 0 0 24
Shear Modulus GV
41 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrZnSi (mp-9556) 0.0071 0.000 3
EuPPt (mp-672290) 0.0191 0.000 3
SrAsPd (mp-9743) 0.0070 0.000 3
EuZnGe (mp-1009504) 0.0111 0.025 3
BaCuSb (mp-11700) 0.0244 0.000 3
CrB2 (mp-374) 0.0630 0.070 2
CaSi2 (mp-12892) 0.0138 0.082 2
EuGa2 (mp-21168) 0.0208 0.029 2
LaGa2 (mp-19839) 0.0490 0.000 2
EuSi2 (mp-19862) 0.0199 0.065 2
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 Si Ca_sv
Final Energy/Atom
-4.1100 eV
Corrected Energy
-12.3301 eV
-12.3301 eV = -12.3301 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162864
  • 155853
Submitted by
User remarks:
  • Calcium aluminium silicide (1/1/1) - (SrPtSb)-type
  • High pressure experimental phase

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)