material

CaAlSi

ID:

mp-567191

DOI:

10.17188/1273747


Tags: Calcium aluminium silicide (1/1/1) - 5-fold stacking

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
-0.389 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
2.37 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]
CdS (mp-672) <0 0 1> <0 0 1> 0.000 15.3
C (mp-66) <1 1 1> <0 0 1> 0.000 199.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.001 183.9
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
InP (mp-20351) <1 1 1> <0 0 1> 0.005 61.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.005 107.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.008 199.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.012 107.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.015 107.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.019 107.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.031 199.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.031 61.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.032 61.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.035 15.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.042 321.8
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.044 306.5
CdS (mp-672) <1 0 1> <0 0 1> 0.046 229.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.052 199.2
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.057 291.2
Au (mp-81) <1 0 0> <0 0 1> 0.058 122.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.058 229.9
BN (mp-984) <1 0 0> <0 0 1> 0.059 367.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.061 183.9
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.061 321.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.062 183.9
AlN (mp-661) <1 1 1> <0 0 1> 0.070 229.9
Mg (mp-153) <1 1 0> <0 0 1> 0.072 229.9
Te2W (mp-22693) <1 1 1> <0 0 1> 0.074 229.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.077 306.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.079 46.0
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.080 158.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.087 199.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.089 199.2
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.095 291.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.097 306.5
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.106 159.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.106 153.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.109 306.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.115 137.9
Ag (mp-124) <1 1 0> <0 0 1> 0.119 122.6
Ag (mp-124) <1 0 0> <0 0 1> 0.120 122.6
SiC (mp-11714) <1 0 1> <0 0 1> 0.120 229.9
Au (mp-81) <1 1 0> <0 0 1> 0.128 122.6
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.130 306.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.135 199.2
LaF3 (mp-905) <1 0 0> <1 1 0> 0.136 158.7
InP (mp-20351) <1 0 0> <0 0 1> 0.145 245.2
KCl (mp-23193) <1 1 0> <0 0 1> 0.147 229.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
138 57 25 0 0 0
57 138 25 0 0 0
25 25 62 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
9.1 -3.3 -2.3 0 0 0
-3.3 9.1 -2.3 0 0 0
-2.3 -2.3 17.8 0 0 0
0 0 0 25.2 0 0
0 0 0 0 25.2 0
0 0 0 0 0 24.8
Shear Modulus GV
39 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
0.49
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Al Si
Final Energy/Atom
-4.1131 eV
Corrected Energy
-61.6963 eV
-61.6963 eV = -61.6963 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 155192

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)