material

CaSi2

ID:

mp-862

DOI:

10.17188/1272789


Tags: Calcium silicide (1/2) - HP Calcium silicide (1/2) - HT, HP Calcium silicide (1/2)

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
2.57 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

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]
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.000 146.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.001 164.6
Al (mp-134) <1 0 0> <0 0 1> 0.004 146.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.007 164.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.009 304.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.009 73.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.010 304.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.015 164.6
MgO (mp-1265) <1 1 0> <0 0 1> 0.019 128.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.021 219.5
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.022 219.5
WS2 (mp-224) <1 0 0> <1 0 1> 0.027 182.7
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.029 274.4
PbS (mp-21276) <1 1 0> <0 0 1> 0.030 256.1
Ge (mp-32) <1 0 0> <0 0 1> 0.030 164.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.030 274.4
C (mp-48) <1 1 1> <0 0 1> 0.031 201.2
C (mp-66) <1 0 0> <0 0 1> 0.033 164.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.036 18.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.037 274.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.040 73.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.052 232.3
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.053 252.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.067 347.5
C (mp-48) <0 0 1> <0 0 1> 0.074 128.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.088 36.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.089 146.3
AlN (mp-661) <1 1 1> <0 0 1> 0.090 310.9
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.091 274.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.103 164.6
C (mp-48) <1 1 0> <0 0 1> 0.106 164.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.124 347.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.125 232.3
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.133 292.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.135 219.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.140 310.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.140 290.4
AlN (mp-661) <1 1 0> <1 0 1> 0.147 243.5
GaN (mp-804) <0 0 1> <0 0 1> 0.153 237.8
Mg (mp-153) <1 0 0> <0 0 1> 0.153 182.9
GaN (mp-804) <1 0 0> <0 0 1> 0.155 182.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.156 347.5
BN (mp-984) <1 1 1> <0 0 1> 0.161 201.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.164 292.7
CdS (mp-672) <1 0 0> <1 0 0> 0.164 58.1
Ni (mp-23) <1 1 0> <0 0 1> 0.173 256.1
InP (mp-20351) <1 1 0> <0 0 1> 0.182 256.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.183 146.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.187 310.9
C (mp-48) <1 0 1> <0 0 1> 0.188 219.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 33 36 -0 -0 -0
33 90 36 -0 -0 0
36 36 171 -0 -0 0
-0 -0 -0 40 0 -0
-0 -0 -0 0 40 -0
-0 0 0 -0 -0 32
Compliance Tensor Sij (10-12Pa-1)
13.3 -4.1 -2 0 0 0
-4.1 13.3 -2 0 0 0
-2 -2 6.7 0 0 0
0 0 0 24.7 0 0
0 0 0 0 24.7 0
0 0 0 0 0 31.4
Shear Modulus GV
39 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Si Ca_sv
Final Energy/Atom
-4.6496 eV
Corrected Energy
-27.8974 eV
-27.8974 eV = -27.8974 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 35184
  • 87392
  • 154434
  • 1453
  • 32007

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)