material

CaZnSi

ID:

mp-16266

DOI:

10.17188/1191708


Tags: High pressure experimental phase Calcium zinc silicon (1/1/1)

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
-0.443 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
3.46 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
We have not yet calculated a detailed bandstructure for this material

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]
PbS (mp-21276) <1 1 0> <1 0 1> 0.001 152.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.003 62.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.012 202.4
MgO (mp-1265) <1 1 0> <1 0 1> 0.019 76.4
Mg (mp-153) <1 0 1> <0 0 1> 0.025 264.7
GaN (mp-804) <0 0 1> <0 0 1> 0.029 62.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.029 202.4
GaN (mp-804) <1 0 0> <1 0 1> 0.031 152.9
Cu (mp-30) <1 1 1> <0 0 1> 0.032 202.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.042 326.9
KCl (mp-23193) <1 1 0> <1 0 1> 0.043 114.7
InP (mp-20351) <1 0 0> <0 0 1> 0.047 249.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.047 62.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.048 62.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.048 202.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.055 279.3
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.056 295.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.058 295.8
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.058 181.4
TePb (mp-19717) <1 0 0> <1 0 1> 0.064 344.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.065 109.0
CdS (mp-672) <1 0 0> <1 0 0> 0.071 174.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.072 109.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.082 174.5
Mg (mp-153) <1 1 0> <0 0 1> 0.085 233.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.086 109.0
GaN (mp-804) <1 0 1> <0 0 1> 0.094 264.7
InP (mp-20351) <1 1 1> <0 0 1> 0.102 62.3
InP (mp-20351) <1 1 0> <1 0 1> 0.104 152.9
Mg (mp-153) <0 0 1> <0 0 1> 0.104 62.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.109 202.4
CdS (mp-672) <1 1 0> <0 0 1> 0.109 249.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.111 139.6
CdS (mp-672) <1 1 1> <0 0 1> 0.127 264.7
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.129 244.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.135 218.0
GaN (mp-804) <1 1 1> <1 0 0> 0.136 279.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.139 249.1
C (mp-48) <1 1 0> <1 0 1> 0.143 229.3
SiC (mp-11714) <1 1 1> <1 0 0> 0.144 279.3
CdS (mp-672) <0 0 1> <0 0 1> 0.146 15.6
C (mp-66) <1 1 1> <0 0 1> 0.149 202.4
C (mp-48) <0 0 1> <0 0 1> 0.150 15.6
AlN (mp-661) <1 0 1> <0 0 1> 0.156 233.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.156 279.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.161 202.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.161 279.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.163 202.4
Mg (mp-153) <1 0 0> <1 0 1> 0.165 152.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.167 186.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
148 30 29 0 0 0
30 148 29 0 0 0
29 29 61 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
7.6 -0.9 -3.2 0 0 0
-0.9 7.6 -3.2 0 0 0
-3.2 -3.2 19.5 0 0 0
0 0 0 26.4 0 0
0 0 0 0 26.4 0
0 0 0 0 0 16.9
Shear Modulus GV
45 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
0.82
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrBeSi (mp-10200) 0.0074 0.000 3
SrZnSn (mp-1019279) 0.0187 0.000 3
CeNiAs (mp-1061766) 0.0160 0.000 3
BaSnHg (mp-11819) 0.0072 0.000 3
SmNiAs (mp-16734) 0.0116 0.000 3
YSi2 (mp-2568) 0.0231 0.037 2
HoGa2 (mp-1256) 0.0048 0.000 2
TbSi2 (mp-1535) 0.0039 0.014 2
ErGa2 (mp-2422) 0.0074 0.000 2
DyGa2 (mp-20064) 0.0072 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 Zn
Final Energy/Atom
-3.3500 eV
Corrected Energy
-20.0998 eV
-20.0998 eV = -20.0998 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52791
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium zinc silicon (1/1/1)

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)