material

Ca(SiNi)2

ID:

mp-5292

DOI:

10.17188/1263184


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

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
Non-magnetic
Formation Energy / Atom
-0.639 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
4.62 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
I4/mmm [139]
Hall
-I 4 2
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 ↑ ↓

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]
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.006 270.4
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.008 291.4
C (mp-66) <1 0 0> <0 0 1> 0.009 63.6
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.009 143.2
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.015 63.6
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.018 124.9
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.020 283.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.026 15.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.027 143.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.030 79.5
MgO (mp-1265) <1 1 1> <1 0 1> 0.032 124.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.038 63.6
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.038 159.1
InP (mp-20351) <1 0 0> <0 0 1> 0.041 143.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.046 63.6
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.056 283.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.063 206.8
Au (mp-81) <1 1 0> <0 0 1> 0.079 270.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.080 272.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.081 217.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.086 143.2
Ag (mp-124) <1 1 0> <0 0 1> 0.086 270.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.090 269.3
NaCl (mp-22862) <1 1 1> <1 0 1> 0.091 166.5
BN (mp-984) <1 1 0> <0 0 1> 0.099 334.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.102 326.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.103 190.9
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.103 226.7
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.105 54.4
GaN (mp-804) <0 0 1> <1 1 0> 0.110 54.4
CdS (mp-672) <1 1 1> <0 0 1> 0.117 206.8
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.117 83.2
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.137 291.4
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.144 291.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.150 238.6
KCl (mp-23193) <1 1 0> <1 0 1> 0.153 291.4
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.165 170.0
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.166 143.2
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.167 54.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.181 283.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.185 31.8
GaN (mp-804) <1 0 0> <1 0 0> 0.186 153.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.194 192.3
CdS (mp-672) <1 0 0> <0 0 1> 0.197 254.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.213 222.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.217 222.7
CdS (mp-672) <1 0 1> <1 0 0> 0.218 192.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.222 217.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.222 31.8
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.227 269.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
189 43 77 0 0 0
43 189 77 0 0 0
77 77 170 -0 0 0
0 0 -0 64 0 0
0 0 0 0 64 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
6.5 -0.4 -2.8 0 0 0
-0.4 6.5 -2.8 0 0 0
-2.8 -2.8 8.4 0 0 0
0 0 0 15.6 0 0
0 0 0 0 15.6 0
0 0 0 0 0 23.5
Shear Modulus GV
58 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2LiInAs2 (mp-505431) 0.7258 0.000 4
La3Cu4(P2O)2 (mp-6309) 0.6242 0.000 4
ThZn4 (mp-536) 0.2061 0.000 2
SrGa4 (mp-1827) 0.2460 0.000 2
BaGa4 (mp-335) 0.1309 0.000 2
EuGa4 (mp-21884) 0.2319 0.000 2
BaIn4 (mp-22687) 0.2647 0.000 2
Pr(NiP)2 (mp-569931) 0.0196 0.000 3
Np(FeGe)2 (mp-672953) 0.0226 0.124 3
Dy(NiGe)2 (mp-21415) 0.0198 0.000 3
Ho(NiGe)2 (mp-4291) 0.0254 0.000 3
Y(NiGe)2 (mp-5109) 0.0146 0.000 3
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
-5.5260 eV
Corrected Energy
-27.6299 eV
-27.6299 eV = -27.6299 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 619457
  • 20299
  • 90579
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium nickel silicide (1/2/2)

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)