material

CaSi2

ID:

mp-2700

DOI:

10.17188/1201274


Tags: 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
-0.383 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
2.36 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
R3m [166]
Hall
-R 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%)

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]
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 38.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 38.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.002 204.7
BN (mp-984) <1 0 1> <0 0 1> 0.005 140.7
BN (mp-984) <0 0 1> <0 0 1> 0.006 38.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.008 243.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.010 115.2
Ag (mp-124) <1 1 1> <0 0 1> 0.011 89.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.013 115.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.013 115.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.013 319.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.015 51.2
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.036 102.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.038 307.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.041 307.1
GaSe (mp-1943) <1 0 0> <0 0 1> 0.043 204.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.047 182.9
Mg (mp-153) <0 0 1> <0 0 1> 0.047 115.2
Au (mp-81) <1 1 1> <0 0 1> 0.053 89.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.061 319.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.063 268.7
BN (mp-984) <1 0 0> <1 0 1> 0.064 249.2
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.065 182.9
GaN (mp-804) <1 0 1> <1 0 1> 0.069 249.2
InP (mp-20351) <1 1 1> <0 0 1> 0.074 243.1
GaN (mp-804) <0 0 1> <0 0 1> 0.076 115.2
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.077 304.9
C (mp-66) <1 1 1> <0 0 1> 0.079 89.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.080 51.2
Cu (mp-30) <1 1 1> <0 0 1> 0.080 89.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.085 102.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.085 166.3
Si (mp-149) <1 1 1> <0 0 1> 0.087 51.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.095 89.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.099 243.1
TiO2 (mp-390) <1 1 1> <0 0 1> 0.102 268.7
Ge (mp-32) <1 0 0> <0 0 1> 0.107 268.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.108 12.8
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.109 186.9
C (mp-48) <1 1 0> <0 0 1> 0.116 268.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.118 319.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.124 89.6
ZnO (mp-2133) <1 0 0> <1 1 0> 0.127 105.6
AlN (mp-661) <1 0 0> <0 0 1> 0.134 345.5
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.146 311.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.148 204.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.150 319.9
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.155 182.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.156 332.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.162 332.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
131 36 25 4 0 0
36 131 25 -4 0 0
25 25 130 -0 0 0
4 -4 -0 43 0 0
0 0 0 0 43 4
0 0 0 0 4 47
Compliance Tensor Sij (10-12Pa-1)
8.5 -2.2 -1.2 -1.1 0 0
-2.2 8.5 -1.2 1.1 0 0
-1.2 -1.2 8.2 0 0 0
-1.1 1.1 0 23.6 0 0
0 0 0 0 23.6 -2.2
0 0 0 0 -2.2 21.4
Shear Modulus GV
47 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Si Ca_sv
Final Energy/Atom
-4.6658 eV
Corrected Energy
-13.9975 eV
-13.9975 eV = -13.9975 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15632
  • 409057

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)