material

CaSi2

ID:

mp-8372

DOI:

10.17188/1272721


Tags: Calcium silicide (1/2) - HP I Calcium silicide (1/2) - 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
Unknown
Formation Energy / Atom
-0.366 eV

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

Energy Above Hull / Atom
0.016 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
2.46 g/cm3

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

Decomposes To
CaSi2
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]
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 157.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.004 91.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.004 52.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.006 157.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.008 248.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.009 250.4
NaCl (mp-22862) <1 1 0> <1 1 1> 0.023 322.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.025 52.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.028 170.2
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.029 308.2
C (mp-48) <1 1 0> <1 0 0> 0.039 231.2
SiC (mp-11714) <1 1 0> <1 1 1> 0.041 107.5
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.042 327.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.045 154.1
Te2W (mp-22693) <0 0 1> <1 0 0> 0.049 154.1
Mg (mp-153) <1 0 1> <1 0 1> 0.051 209.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.056 170.2
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.059 346.7
CdS (mp-672) <1 0 1> <1 0 0> 0.062 231.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.063 211.9
Al (mp-134) <1 0 0> <1 0 0> 0.065 211.9
LaF3 (mp-905) <1 0 1> <0 0 1> 0.067 209.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.072 231.2
Si (mp-149) <1 1 1> <0 0 1> 0.079 52.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.080 170.2
GaN (mp-804) <1 0 1> <1 0 1> 0.081 209.6
Cu (mp-30) <1 1 1> <0 0 1> 0.085 91.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.085 52.4
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.091 322.6
InP (mp-20351) <1 1 1> <0 0 1> 0.092 248.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.104 327.5
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.104 186.3
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.109 288.9
CsI (mp-614603) <1 0 0> <1 0 1> 0.114 186.3
Ag (mp-124) <1 1 0> <0 0 1> 0.115 196.4
Au (mp-81) <1 1 0> <0 0 1> 0.116 196.4
CsI (mp-614603) <1 1 0> <0 0 1> 0.116 261.9
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.116 286.7
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.118 288.9
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.119 93.2
Au (mp-81) <1 1 1> <0 0 1> 0.120 91.7
Ge (mp-32) <1 1 1> <0 0 1> 0.122 170.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.124 266.9
BN (mp-984) <1 1 1> <0 0 1> 0.127 170.2
GaAs (mp-2534) <1 1 0> <1 1 1> 0.129 322.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.130 144.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.134 209.5
AlN (mp-661) <1 0 0> <1 0 0> 0.138 77.1
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.143 139.8
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.148 186.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 55 31 20 0 0
55 137 31 -20 -0 0
31 31 69 -0 -0 0
20 -20 0 40 0 -0
0 -0 -0 0 40 20
0 0 0 -0 20 41
Compliance Tensor Sij (10-12Pa-1)
11.2 -5.1 -2.7 -8.3 0 0
-5.1 11.2 -2.7 8.3 0 0
-2.7 -2.7 16.9 0 0 0
-8.3 8.3 0 33.4 0 0
0 0 0 0 33.4 -16.5
0 0 0 0 -16.5 32.8
Shear Modulus GV
39 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
1.66
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Si Ca_sv
Final Energy/Atom
-4.6495 eV
Corrected Energy
-13.9484 eV
-13.9484 eV = -13.9484 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 154432
  • 41450

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)