material

CaAlSi

ID:

mp-570150

DOI:

10.17188/1275544


Tags: Calcium aluminium silicide (1/1/1) - 6-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
-0.388 eV

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

Energy Above Hull / Atom
0.002 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
2.36 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
C (mp-66) <1 1 1> <0 0 1> 0.000 199.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.000 183.8
CdS (mp-672) <0 0 1> <0 0 1> 0.000 15.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 199.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.002 199.1
CdS (mp-672) <1 1 1> <0 0 1> 0.002 260.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.003 107.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.005 199.1
Mg (mp-153) <0 0 1> <0 0 1> 0.007 61.3
InP (mp-20351) <1 1 1> <0 0 1> 0.007 61.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.016 107.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.020 107.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.024 107.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.031 15.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.038 199.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.039 61.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.039 61.3
CdS (mp-672) <1 0 1> <0 0 1> 0.042 229.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.044 321.6
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.045 306.3
Au (mp-81) <1 0 0> <0 0 1> 0.054 122.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.055 229.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.056 183.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.057 183.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.058 321.6
BN (mp-984) <1 0 0> <0 0 1> 0.061 367.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.062 199.1
AlN (mp-661) <1 1 1> <0 0 1> 0.066 229.7
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.066 291.0
Te2W (mp-22693) <1 1 1> <0 0 1> 0.070 229.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.074 45.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.074 306.3
Mg (mp-153) <1 1 0> <0 0 1> 0.080 229.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.083 199.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.099 291.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.100 199.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.102 153.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.104 306.3
Ag (mp-124) <1 0 0> <0 0 1> 0.115 122.5
SiC (mp-11714) <1 0 1> <0 0 1> 0.115 229.7
Ag (mp-124) <1 1 0> <0 0 1> 0.119 122.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.120 137.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.124 306.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.125 306.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.129 199.1
Au (mp-81) <1 1 0> <0 0 1> 0.134 122.5
KCl (mp-23193) <1 1 0> <0 0 1> 0.158 229.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.159 321.6
AlN (mp-661) <1 0 1> <0 0 1> 0.161 229.7
InP (mp-20351) <1 0 0> <0 0 1> 0.163 245.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
142 60 20 0 0 0
60 142 20 0 0 0
20 20 69 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
8.7 -3.5 -1.6 0 0 0
-3.5 8.7 -1.6 0 0 0
-1.6 -1.6 15.5 0 0 0
0 0 0 26.2 0 0
0 0 0 0 26.2 0
0 0 0 0 0 24.4
Shear Modulus GV
40 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
0.43
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
-4.1116 eV
Corrected Energy
-74.0084 eV
-74.0084 eV = -74.0084 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 155193

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)