material

Ca(ZnSi)2

ID:

mp-12137

DOI:

10.17188/1188597


Tags: High pressure experimental phase Calcium zinc 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
-0.282 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
4.10 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]
Mg (mp-153) <0 0 1> <1 0 1> 0.001 140.6
PbS (mp-21276) <1 1 1> <1 0 1> 0.001 187.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.001 61.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.003 36.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.003 144.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.003 72.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.004 18.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.006 162.6
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.007 140.6
WS2 (mp-224) <0 0 1> <1 0 1> 0.007 140.6
GaN (mp-804) <0 0 1> <1 0 1> 0.008 187.4
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.009 270.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.013 216.7
MoS2 (mp-1434) <1 1 0> <1 0 1> 0.016 234.3
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.018 216.7
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.018 129.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.019 162.6
C (mp-48) <0 0 1> <0 0 1> 0.022 126.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.029 72.2
Te2W (mp-22693) <0 0 1> <0 0 1> 0.029 289.0
Cu (mp-30) <1 1 0> <1 1 0> 0.038 183.4
InP (mp-20351) <1 1 0> <0 0 1> 0.041 252.9
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.041 328.0
PbS (mp-21276) <1 1 0> <0 0 1> 0.042 252.9
SiC (mp-11714) <1 1 0> <1 0 0> 0.050 216.2
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.052 343.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.066 144.5
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.090 162.6
Mg (mp-153) <1 1 0> <1 0 1> 0.090 234.3
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.091 307.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.093 162.6
CdS (mp-672) <1 0 0> <1 0 0> 0.095 86.5
C (mp-66) <1 1 0> <1 1 0> 0.102 183.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.103 126.4
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.106 126.4
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.110 328.0
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.114 281.1
Ni (mp-23) <1 0 0> <0 0 1> 0.116 162.6
BN (mp-984) <1 0 0> <0 0 1> 0.116 234.8
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.116 140.6
Al (mp-134) <1 0 0> <0 0 1> 0.119 144.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.122 252.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.123 129.7
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.124 183.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.133 162.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.144 289.0
GaN (mp-804) <1 1 0> <1 0 1> 0.145 234.3
InP (mp-20351) <1 0 0> <0 0 1> 0.145 36.1
Cu (mp-30) <1 1 1> <1 1 0> 0.158 183.4
Au (mp-81) <1 1 1> <1 1 0> 0.177 61.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
116 45 41 0 0 0
45 116 41 0 0 0
41 41 149 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
10.6 -3.4 -2 0 0 0
-3.4 10.6 -2 0 0 0
-2 -2 7.8 0 0 0
0 0 0 25.4 0 0
0 0 0 0 25.4 0
0 0 0 0 0 44.2
Shear Modulus GV
37 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2LiInAs2 (mp-505431) 0.6903 0.000 4
La3Cu4(P2O)2 (mp-6309) 0.6263 0.000 4
ThZn4 (mp-536) 0.0384 0.000 2
SrGa4 (mp-1827) 0.0619 0.000 2
EuGa4 (mp-21884) 0.0283 0.000 2
BaAl4 (mp-1903) 0.1798 0.000 2
BaIn4 (mp-22687) 0.0857 0.000 2
Y(SiPd)2 (mp-4822) 0.0182 0.000 3
Dy(SiPd)2 (mp-3301) 0.0153 0.000 3
Th(GeAu)2 (mp-16249) 0.0151 0.017 3
Eu(ZnSi)2 (mp-22133) 0.0150 0.000 3
Ce(SiPd)2 (mp-3826) 0.0173 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 Zn
Final Energy/Atom
-3.3657 eV
Corrected Energy
-16.8287 eV
-16.8287 eV = -16.8287 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59649
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium zinc 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)