material

CaSiNi2

ID:

mp-10797

DOI:

10.17188/1187369


Tags: High pressure experimental phase Calcium nickel silicide (1/2/1)

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
-0.538 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
4.55 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
P63/mmc [194]
Hall
-P 6c 2c
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 ↑ ↓

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]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.004 261.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.004 156.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.016 271.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.019 261.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.020 156.9
Te2W (mp-22693) <1 0 0> <1 0 0> 0.021 196.1
Cu (mp-30) <1 1 0> <1 1 0> 0.022 203.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.023 165.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.024 203.8
Au (mp-81) <1 1 0> <1 1 0> 0.025 271.8
CdS (mp-672) <1 0 1> <1 0 0> 0.026 196.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.031 178.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.033 288.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.034 123.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.034 123.8
Mg (mp-153) <1 1 0> <0 0 1> 0.039 288.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.048 220.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.049 203.8
Ag (mp-124) <1 1 0> <1 1 0> 0.049 271.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.054 261.3
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.054 274.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.059 274.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.062 313.8
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.063 220.0
C (mp-48) <0 0 1> <0 0 1> 0.065 165.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.069 271.8
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.073 271.8
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.074 96.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.078 123.8
Mg (mp-153) <0 0 1> <0 0 1> 0.082 165.0
AlN (mp-661) <1 0 0> <1 0 0> 0.084 78.5
CdS (mp-672) <1 0 0> <1 1 0> 0.086 203.8
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.093 275.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.095 203.8
TiO2 (mp-390) <0 0 1> <1 1 0> 0.099 271.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.108 135.9
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.112 291.0
InP (mp-20351) <1 1 0> <1 1 0> 0.113 203.8
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.118 249.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.124 261.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.131 220.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.135 343.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.136 313.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.137 313.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.143 156.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.145 261.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.151 117.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.152 313.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.153 67.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.154 196.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
190 78 32 0 0 0
78 190 32 0 0 0
32 32 119 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
6.5 -2.5 -1.1 0 0 0
-2.5 6.5 -1.1 0 0 0
-1.1 -1.1 9 0 0 0
0 0 0 47.2 0 0
0 0 0 0 47.2 0
0 0 0 0 0 17.9
Shear Modulus GV
43 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
1.51
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2NdGe (mp-1025473) 0.7181 0.166 3
SrGaCu2 (mp-30580) 0.3501 0.000 3
BaGaCu2 (mp-1008511) 0.3450 0.000 3
SrNi2Ge (mp-12520) 0.2525 0.000 3
Li2PrGe (mp-1079867) 0.6742 0.158 3
PuPt4 (mp-567853) 0.6860 0.163 2
PuPt4 (mp-27659) 0.6692 0.163 2
ReB3 (mp-7839) 0.4423 1.067 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 Ni_pv
Final Energy/Atom
-5.2903 eV
Corrected Energy
-42.3221 eV
-42.3221 eV = -42.3221 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 412411
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium nickel silicide (1/2/1)

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)