material

Ca(AlSi)2

ID:

mp-7704

DOI:

10.17188/1299756


Tags: Calcium dialuminium silicide

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
-0.300 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
2.35 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]
GaTe (mp-542812) <1 0 1> <1 0 0> 0.001 295.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.003 284.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.004 284.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.005 59.8
WS2 (mp-224) <1 1 1> <1 0 0> 0.020 236.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.021 284.1
WS2 (mp-224) <1 0 1> <1 0 1> 0.021 231.7
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.023 153.5
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.027 159.9
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.029 224.3
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.031 224.3
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.032 194.4
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.034 255.8
BN (mp-984) <0 0 1> <0 0 1> 0.035 104.7
AlN (mp-661) <0 0 1> <0 0 1> 0.037 59.8
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.045 255.8
KCl (mp-23193) <1 0 0> <1 1 0> 0.047 204.6
C (mp-66) <1 0 0> <1 1 0> 0.047 51.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.049 265.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.049 177.2
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.052 224.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.061 314.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.063 194.4
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.077 104.7
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.079 255.8
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.079 319.7
SiC (mp-11714) <1 0 1> <0 0 1> 0.088 224.3
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.091 255.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.092 265.8
BN (mp-984) <1 0 1> <1 0 1> 0.093 99.3
Ge (mp-32) <1 1 0> <1 0 0> 0.095 236.3
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.096 265.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.098 224.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.100 194.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.102 206.7
Ni (mp-23) <1 1 1> <0 0 1> 0.102 194.4
GaN (mp-804) <1 1 0> <1 0 1> 0.103 264.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.104 324.8
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.105 198.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.105 194.4
ZnO (mp-2133) <1 1 1> <1 1 0> 0.108 255.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.108 177.2
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.110 264.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.111 44.9
NaCl (mp-22862) <1 0 0> <1 1 0> 0.112 255.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.118 314.0
WS2 (mp-224) <1 1 0> <1 0 0> 0.127 236.3
GaAs (mp-2534) <1 1 0> <1 0 0> 0.129 236.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.135 224.3
GaTe (mp-542812) <1 0 0> <1 0 0> 0.148 88.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
134 43 29 8 0 0
43 134 29 -8 -0 0
29 29 97 -0 0 0
8 -8 -0 37 0 -0
0 -0 0 0 37 8
0 0 0 -0 8 46
Compliance Tensor Sij (10-12Pa-1)
8.8 -2.5 -1.9 -2.3 0 0
-2.5 8.8 -1.9 2.3 0 0
-1.9 -1.9 11.5 0 0 0
-2.3 2.3 0 28.1 0 0
0 0 0 0 28.1 -4.6
0 0 0 0 -4.6 22.7
Shear Modulus GV
41 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
0.27
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 Ca_sv
Final Energy/Atom
-4.3694 eV
Corrected Energy
-21.8472 eV
-21.8472 eV = -21.8472 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 20278

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)