material

Zr2CS

ID:

mp-5025

DOI:

10.17188/1208578


Tags: High pressure experimental phase Zirconium carbide sulfide (4/2/2) Zirconium sulfide carbide (2/1/1)

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
-1.508 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
6.01 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

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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.002 132.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.024 193.9
BN (mp-984) <0 0 1> <0 0 1> 0.026 71.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.029 122.5
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.043 210.4
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.048 210.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.059 71.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.061 132.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.067 71.4
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.086 285.8
Ni (mp-23) <1 1 1> <0 0 1> 0.108 193.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.143 265.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.155 303.1
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.171 326.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.171 71.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.180 72.9
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.190 71.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.201 285.8
Ga2O3 (mp-886) <1 1 0> <1 1 1> 0.212 73.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.224 193.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.231 275.6
Au (mp-81) <1 1 1> <0 0 1> 0.231 30.6
AlN (mp-661) <1 1 1> <0 0 1> 0.232 173.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.233 193.9
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.247 291.5
AlN (mp-661) <1 1 0> <0 0 1> 0.247 275.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.248 357.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.259 183.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.260 126.2
BN (mp-984) <1 1 1> <0 0 1> 0.266 275.6
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.273 218.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.283 122.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.283 357.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.285 122.5
GaN (mp-804) <1 0 0> <0 0 1> 0.302 285.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.309 210.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.310 112.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.311 316.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.316 294.5
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.333 357.2
KCl (mp-23193) <1 1 0> <0 0 1> 0.345 285.8
GaTe (mp-542812) <1 0 1> <1 1 0> 0.349 291.5
Al (mp-134) <1 1 1> <0 0 1> 0.369 193.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.369 126.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.370 153.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.371 204.1
SiC (mp-7631) <1 0 1> <0 0 1> 0.373 193.9
TiO2 (mp-390) <1 1 1> <0 0 1> 0.399 214.3
Ag (mp-124) <1 1 1> <0 0 1> 0.403 30.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.416 316.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
290 91 103 0 0 -0
91 290 103 0 0 -0
103 103 313 0 0 -0
0 0 0 133 -0 0
0 0 0 -0 133 0
-0 -0 -0 0 0 99
Compliance Tensor Sij (10-12Pa-1)
4.1 -0.9 -1 0 0 0
-0.9 4.1 -1 0 0 0
-1 -1 3.9 0 0 0
0 0 0 7.5 0 0
0 0 0 0 7.5 0
0 0 0 0 0 10.1
Shear Modulus GV
113 GPa
Bulk Modulus KV
165 GPa
Shear Modulus GR
111 GPa
Bulk Modulus KR
165 GPa
Shear Modulus GVRH
112 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3Co2SbO6 (mp-19087) 0.5230 0.000 4
Na3Ni2SbO6 (mp-971678) 0.4916 0.000 4
K3NaFeCl6 (mp-752477) 0.5408 0.060 4
Li2VO2F (mp-763175) 0.5517 0.095 4
Li8Mn3CrO12 (mp-765119) 0.5456 0.093 4
ZrAs (mp-1682) 0.3415 0.000 2
ZrP (mp-11345) 0.3289 0.000 2
TiP (mp-739) 0.3499 0.000 2
HfP (mp-9953) 0.3374 0.000 2
TiS (mp-557762) 0.2503 0.133 2
Nb2PC (mp-9987) 0.0463 0.000 3
Hf2CS (mp-13137) 0.0215 0.000 3
Ti2CS (mp-3732) 0.0593 0.000 3
Ti2SbP (mp-5244) 0.0750 0.000 3
V2PC (mp-8044) 0.0770 0.000 3
Na (mp-999501) 0.5119 0.129 1
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: C S Zr_sv
Final Energy/Atom
-8.9536 eV
Corrected Energy
-72.9559 eV
-72.9559 eV = -71.6290 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162460
  • 168692
  • 43674
Submitted by
User remarks:
  • High pressure experimental phase
  • Zirconium sulfide carbide (2/1/1)

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)