material

CaSi2

ID:

mp-12892

DOI:

10.17188/1189248


Tags: Calcium silicide (1/2) - HP II

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
-0.302 eV

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

Energy Above Hull / Atom
0.081 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
2.60 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
P6/mmm [191]
Hall
-P 6 2
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]
NdGaO3 (mp-3196) <0 0 1> <0 0 1> -0.314 216.9
TiO2 (mp-390) <1 0 1> <0 0 1> -0.298 274.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> -0.284 303.7
MgF2 (mp-1249) <1 1 1> <0 0 1> -0.190 303.7
CsI (mp-614603) <1 0 0> <0 0 1> -0.169 303.7
Ni (mp-23) <1 0 0> <0 0 1> -0.088 72.3
SiC (mp-8062) <1 1 0> <0 0 1> -0.085 216.9
C (mp-66) <1 1 0> <0 0 1> -0.085 72.3
ZnTe (mp-2176) <1 1 0> <0 0 1> -0.083 216.9
InAs (mp-20305) <1 1 0> <0 0 1> -0.080 216.9
ZrO2 (mp-2858) <1 1 -1> <0 0 1> -0.074 274.8
CdSe (mp-2691) <1 1 0> <0 0 1> -0.064 216.9
Te2W (mp-22693) <0 1 0> <0 0 1> -0.062 216.9
GaSb (mp-1156) <1 1 0> <0 0 1> -0.050 216.9
PbSe (mp-2201) <1 1 0> <0 0 1> -0.027 216.9
GaAs (mp-2534) <1 0 0> <0 0 1> -0.022 231.4
ZnSe (mp-1190) <1 0 0> <0 0 1> -0.018 231.4
Ge (mp-32) <1 0 0> <0 0 1> -0.013 231.4
SiO2 (mp-6930) <1 1 1> <0 0 1> -0.010 260.3
PbS (mp-21276) <1 0 0> <1 1 0> 0.000 180.2
Mg (mp-153) <1 0 0> <1 1 0> 0.001 150.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.002 274.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.002 101.2
ZnO (mp-2133) <1 1 1> <1 0 1> 0.004 158.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 57.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.006 57.9
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.007 271.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.007 188.0
MgO (mp-1265) <1 0 0> <1 1 0> 0.008 90.1
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.009 90.3
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.010 270.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.010 274.8
WS2 (mp-224) <1 1 0> <1 0 1> 0.014 158.1
Ge (mp-32) <1 1 1> <0 0 1> 0.015 57.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.018 312.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.018 216.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.019 115.7
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.022 150.2
TiO2 (mp-390) <0 0 1> <1 0 1> 0.022 248.4
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.023 120.2
CdS (mp-672) <1 0 0> <1 0 0> 0.026 86.7
Te2W (mp-22693) <0 1 1> <1 1 1> 0.027 233.4
GaN (mp-804) <1 0 0> <1 1 0> 0.031 150.2
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.032 266.7
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.035 233.4
Al (mp-134) <1 1 0> <1 0 0> 0.037 69.4
TePb (mp-19717) <1 0 0> <1 1 1> 0.037 300.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.039 69.4
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.039 158.1
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.042 225.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
44 98 31 0 0 0
98 44 31 0 0 -0
31 31 74 0 0 -0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 -0 0 0 -27
Compliance Tensor Sij (10-12Pa-1)
-4.9 13.5 -3.6 0 0 0
13.5 -4.9 -3.6 0 0 0
-3.6 -3.6 16.7 0 0 0
0 0 0 25.5 0 0
0 0 0 0 25.5 0
0 0 0 0 0 -36.9
Shear Modulus GV
10 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
336 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
173 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
-4.81
Poisson's Ratio
-0.28

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
-4.5853 eV
Corrected Energy
-13.7559 eV
-13.7559 eV = -13.7559 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 154433

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)