material

CaSi
ID:

mp-1563
DOI:

10.17188/1191281

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
Tags: High pressure experimental phase Calcium silicide (1/1) - II Calcium silicide (1/1)

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
Non-magnetic
Formation Energy / Atom
-0.529 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
2.38 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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 1 0> <0 1 0> 0.000 213.5
C (mp-48) <1 1 0> <1 0 0> 0.003 167.1
GaP (mp-2490) <1 0 0> <1 1 0> 0.011 90.8
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.017 136.2
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.022 90.8
TiO2 (mp-390) <1 1 0> <1 0 0> 0.023 208.8
GaP (mp-2490) <1 1 0> <0 1 0> 0.025 213.5
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.027 227.0
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.028 208.8
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.030 338.0
BN (mp-984) <0 0 1> <0 1 0> 0.040 71.2
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.043 284.7
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.044 213.5
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.044 71.2
KCl (mp-23193) <1 1 1> <0 1 0> 0.046 71.2
Ge (mp-32) <1 1 1> <0 1 0> 0.048 231.3
InAs (mp-20305) <1 0 0> <1 1 0> 0.056 227.0
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.067 227.0
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.069 259.8
Si (mp-149) <1 1 0> <0 1 0> 0.071 213.5
GaAs (mp-2534) <1 1 1> <0 1 0> 0.075 231.3
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.075 213.5
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.076 71.2
LiTaO3 (mp-3666) <1 0 1> <0 1 0> 0.082 302.4
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.083 136.2
Mg (mp-153) <1 1 0> <0 1 1> 0.085 259.8
Si (mp-149) <1 0 0> <1 1 0> 0.086 90.8
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.091 90.8
AlN (mp-661) <1 0 1> <0 0 1> 0.092 341.7
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.100 284.7
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.102 231.3
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.110 320.2
C (mp-66) <1 1 1> <0 1 0> 0.113 284.7
KCl (mp-23193) <1 0 0> <0 1 1> 0.119 207.8
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.121 227.0
TeO2 (mp-2125) <1 0 1> <0 1 1> 0.124 155.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.130 208.8
Cu (mp-30) <1 0 0> <0 0 1> 0.131 195.3
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.134 338.0
Ni (mp-23) <1 0 0> <1 1 0> 0.140 181.6
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.140 320.2
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.141 266.7
Ag (mp-124) <1 0 0> <1 1 0> 0.144 136.2
SiC (mp-11714) <1 1 0> <1 0 1> 0.145 321.2
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.169 320.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.169 146.5
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.172 124.5
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.174 320.2
CdS (mp-672) <1 1 1> <1 0 0> 0.188 208.8
LaF3 (mp-905) <1 0 0> <1 1 0> 0.193 272.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
93 29 30 0 0 0
29 95 28 0 0 0
30 28 118 0 0 0
0 0 0 35 0 0
0 0 0 0 50 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
12.5 -3.1 -2.5 0 0 0
-3.1 12 -2.1 0 0 0
-2.5 -2.1 9.6 0 0 0
0 0 0 28.5 0 0
0 0 0 0 20 0
0 0 0 0 0 30
Shear Modulus GV
38 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hf2NiP (mp-5918) 0.4874 0.000 3
Zr2CoP (mp-29152) 0.5430 0.000 3
Zr2NiP (mp-29153) 0.4925 0.000 3
Hf2CoP (mp-29154) 0.5361 0.000 3
SrCa2In2Ge (mp-619206) 0.5947 0.105 4
BaSn (mp-872) 0.1828 0.000 2
EuGe (mp-20712) 0.2192 0.000 2
SrGe (mp-2147) 0.0947 0.000 2
LaSi (mp-1860) 0.2182 0.013 2
YbSi (mp-10651) 0.0318 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Si Ca_sv
Final Energy/Atom
-4.2525 eV
Corrected Energy
-17.0102 eV
-17.0102 eV = -17.0102 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 619586
  • 55201
  • 55205
  • 55204
  • 55200
  • 78996
  • 55208
  • 55203
  • 190659
  • 55209
  • 55207
  • 25570
  • 55206
  • 55202
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium silicide (1/1)

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)