material

CrS2

ID:

mp-755263

DOI:

10.17188/1289882


Material Details

Final Magnetic Moment
2.014 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Ferri
Formation Energy / Atom
-0.975 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
3.36 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
Mg (mp-153) <0 0 1> <0 0 1> 0.002 114.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.002 138.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.003 66.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.003 114.3
ZnO (mp-2133) <1 0 1> <1 1 0> 0.003 138.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.003 114.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.006 138.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.007 99.8
BN (mp-984) <0 0 1> <0 0 1> 0.007 38.1
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.007 172.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.009 66.7
C (mp-66) <1 1 1> <0 0 1> 0.009 66.7
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.009 139.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.010 181.0
GaTe (mp-542812) <0 0 1> <1 0 0> 0.011 299.5
WS2 (mp-224) <1 0 0> <1 0 0> 0.012 319.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.013 138.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.014 66.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.016 181.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.016 9.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.017 9.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.017 238.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.019 38.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.019 66.7
Al (mp-134) <1 1 0> <1 1 0> 0.019 69.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.021 138.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.021 66.7
Ni (mp-23) <1 0 0> <1 0 1> 0.022 199.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.026 66.7
CdS (mp-672) <1 1 0> <1 0 1> 0.027 199.1
GaSe (mp-1943) <1 1 1> <1 0 0> 0.027 119.8
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.029 154.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.029 311.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.031 95.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.032 181.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.034 138.3
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.034 299.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.036 69.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.037 311.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.039 143.5
Ge (mp-32) <1 1 0> <1 1 0> 0.040 138.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.042 123.9
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.042 177.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.042 152.4
C (mp-48) <1 0 0> <1 1 1> 0.043 251.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.045 69.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.046 179.7
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.047 257.3
ZnO (mp-2133) <1 1 0> <0 0 1> 0.047 152.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.048 28.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 36 16 2 0 0
36 113 16 -2 0 0
16 16 17 0 0 0
2 -2 0 9 0 0
0 0 0 0 9 2
0 0 0 0 2 39
Compliance Tensor Sij (10-12Pa-1)
10.7 -2.4 -7.8 -3.5 0 0
-2.4 10.7 -7.8 3.5 0 0
-7.8 -7.8 73.7 0 0 0
-3.5 3.5 0 111.9 0 0
0 0 0 0 111.9 -7.1
0 0 0 0 -7.1 26.2
Shear Modulus GV
23 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
5.76
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
114
U Values
--
Pseudopotentials
VASP PAW: Cr_pv S
Final Energy/Atom
-6.4978 eV
Corrected Energy
-20.8204 eV
-20.8204 eV = -19.4935 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)