material

CaZrS3

ID:

mp-7781

DOI:

10.17188/1305453


Tags: Calcium trithiozirconate

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
-2.135 eV

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

Energy Above Hull / Atom
0.036 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
3.35 g/cm3

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

Decomposes To
ZrS2 + CaS
Band Gap
1.188 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.001 233.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.003 140.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.014 326.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.021 326.6
GaSe (mp-1943) <1 1 0> <0 0 1> 0.023 233.3
ZnO (mp-2133) <1 0 1> <0 1 1> 0.025 78.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.035 186.9
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.041 318.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.056 279.9
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.071 78.9
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.074 191.0
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.074 191.0
WS2 (mp-224) <1 0 0> <1 0 0> 0.076 136.9
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.078 318.3
Ni (mp-23) <1 0 0> <1 0 1> 0.090 248.5
C (mp-48) <0 0 1> <0 0 1> 0.094 279.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.102 186.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.102 186.6
AlN (mp-661) <1 0 1> <1 0 1> 0.102 248.5
GaSe (mp-1943) <1 1 1> <0 0 1> 0.106 233.3
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.108 254.6
Te2W (mp-22693) <0 1 0> <0 0 1> 0.125 326.6
C (mp-48) <1 0 1> <0 1 0> 0.131 318.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.135 233.3
GaN (mp-804) <0 0 1> <0 0 1> 0.137 186.6
Te2W (mp-22693) <0 1 1> <0 0 1> 0.144 233.3
BN (mp-984) <0 0 1> <0 1 0> 0.145 318.3
Mg (mp-153) <0 0 1> <0 0 1> 0.147 186.6
Mg (mp-153) <1 0 0> <0 1 0> 0.156 254.6
ZnO (mp-2133) <1 1 0> <1 1 1> 0.159 208.9
SiC (mp-8062) <1 0 0> <0 1 0> 0.173 191.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.185 273.7
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.190 254.6
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.196 208.9
C (mp-66) <1 0 0> <1 0 0> 0.197 205.3
Si (mp-149) <1 1 1> <0 1 0> 0.198 254.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.205 233.3
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.206 254.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.214 273.7
ZnO (mp-2133) <0 0 1> <0 1 0> 0.228 254.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.228 273.7
TiO2 (mp-390) <1 0 0> <1 1 0> 0.229 186.9
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.242 315.7
LiF (mp-1138) <1 0 0> <0 1 0> 0.247 254.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.257 279.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.264 233.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.272 205.3
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.279 186.6
InAs (mp-20305) <1 0 0> <1 1 0> 0.294 186.9
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.297 273.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
147 37 56 0 0 0
37 136 34 0 0 0
56 34 97 0 0 0
0 0 0 24 0 0
0 0 0 0 42 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
8.9 -1.3 -4.7 0 0 0
-1.3 8.3 -2.2 0 0 0
-4.7 -2.2 13.8 0 0 0
0 0 0 40.9 0 0
0 0 0 0 23.8 0
0 0 0 0 0 24.8
Shear Modulus GV
38 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: S Ca_sv Zr_sv
Final Energy/Atom
-6.3237 eV
Corrected Energy
-134.4347 eV
-134.4347 eV = -126.4732 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23286

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)