material

CaZnSO

ID:

mp-7204

DOI:

10.17188/1282012


Tags: Calcium zinc oxide sulfide

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
Unknown
Formation Energy / Atom
-2.221 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.011 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
3.58 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
CaO + ZnS
Band Gap
2.683 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 86.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.006 197.9
BN (mp-984) <1 0 0> <1 0 0> 0.009 174.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.010 197.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.011 197.9
C (mp-48) <0 0 1> <0 0 1> 0.014 37.1
TiO2 (mp-390) <1 0 1> <0 0 1> 0.030 197.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.033 86.6
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.038 181.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.039 235.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.045 43.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.045 217.6
Al (mp-134) <1 0 0> <1 0 0> 0.046 130.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.048 309.2
AlN (mp-661) <0 0 1> <0 0 1> 0.048 111.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.049 130.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.049 37.1
Cu (mp-30) <1 0 0> <1 0 0> 0.049 130.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.051 235.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.052 86.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.052 304.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.055 217.6
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.055 229.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.058 217.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.061 130.5
AlN (mp-661) <1 1 1> <1 0 1> 0.066 316.7
Cu (mp-30) <1 1 0> <1 0 1> 0.069 316.7
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.075 226.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.084 235.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.090 197.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.094 136.0
Al (mp-134) <1 1 0> <0 0 1> 0.095 185.5
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.096 309.2
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.102 185.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.105 130.5
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.108 185.5
Ni (mp-23) <1 1 1> <0 0 1> 0.111 86.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.112 130.5
Te2W (mp-22693) <0 0 1> <1 1 1> 0.114 152.8
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.118 185.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.119 197.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.120 185.5
GaAs (mp-2534) <1 1 0> <0 0 1> 0.122 185.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.124 98.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.133 160.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.136 130.5
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.137 259.7
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.138 247.3
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.141 226.2
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.141 185.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
123 51 44 0 0 0
51 123 44 0 0 0
44 44 100 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
10.6 -3.2 -3.3 0 0 0
-3.2 10.6 -3.3 0 0 0
-3.3 -3.3 12.8 0 0 0
0 0 0 34.8 0 0
0 0 0 0 34.8 0
0 0 0 0 0 27.5
Shear Modulus GV
33 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.61364 0.00000
0.00000 0.00000 0.00000 0.61364 0.00000 0.00000
0.78581 0.78581 -0.15740 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.51069 C/m2
Crystallographic Direction vmax
1.00000
0.42857
0.71429

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: O S Ca_sv Zn
Final Energy/Atom
-4.9635 eV
Corrected Energy
-42.4392 eV
-42.4392 eV = -39.7077 eV (uncorrected energy) - 2.7315 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 245309

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)