material

CeS

ID:

mp-1096

DOI:

10.17188/1187481


Tags: Cerium sulfide (1/1) Cerium(II) sulfide

Material Details

Final Magnetic Moment
0.003 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
-2.376 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
6.23 g/cm3

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

Decomposes To
Stable
Band Gap
0.004 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
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%)

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-11714) <0 0 1> <1 1 1> 0.000 223.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 223.7
TePb (mp-19717) <1 1 1> <1 1 1> 0.002 223.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.002 182.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.005 290.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.008 55.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.009 223.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.009 45.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.010 32.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.031 45.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.036 64.6
C (mp-48) <1 0 1> <1 0 0> 0.037 258.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.037 32.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.053 290.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.054 32.3
BN (mp-984) <1 0 1> <1 1 0> 0.059 182.6
Ni (mp-23) <1 0 0> <1 0 0> 0.071 161.4
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.071 319.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.081 129.1
Al (mp-134) <1 1 1> <1 0 0> 0.082 226.0
Al (mp-134) <1 1 0> <1 1 0> 0.083 45.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.090 161.4
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.094 226.0
Al (mp-134) <1 0 0> <1 0 0> 0.098 32.3
C (mp-66) <1 0 0> <1 0 0> 0.098 64.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.102 91.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.104 226.0
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.106 335.5
Au (mp-81) <1 1 0> <1 1 0> 0.106 274.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.116 258.3
ZnO (mp-2133) <1 0 1> <1 1 1> 0.123 335.5
CdS (mp-672) <1 0 0> <1 1 0> 0.134 319.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.135 182.6
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.141 167.8
Cu (mp-30) <1 0 0> <1 0 0> 0.143 64.6
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.146 290.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.160 161.4
ZnO (mp-2133) <1 1 1> <1 1 0> 0.168 319.6
AlN (mp-661) <1 0 0> <1 1 1> 0.171 279.6
AlN (mp-661) <1 0 1> <1 0 0> 0.177 193.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.178 290.6
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.182 223.7
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.188 258.3
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.195 319.6
Ni (mp-23) <1 1 0> <1 1 0> 0.202 137.0
BN (mp-984) <1 0 0> <1 0 0> 0.207 96.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.215 64.6
Ag (mp-124) <1 1 0> <1 1 0> 0.216 274.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.217 137.0
MgO (mp-1265) <1 1 1> <1 1 1> 0.224 223.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
231 15 15 -0 -0 0
15 231 15 0 -0 -0
15 15 231 -0 0 -0
-0 0 -0 30 0 0
-0 -0 0 0 30 0
0 -0 -0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
4.4 -0.3 -0.3 0 0 0
-0.3 4.4 -0.3 0 0 0
-0.3 -0.3 4.4 0 0 0
0 0 0 33.4 0 0
0 0 0 0 33.4 0
0 0 0 0 0 33.4
Shear Modulus GV
61 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
87 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
2.27
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: S Ce
Final Energy/Atom
-7.0779 eV
Corrected Energy
-14.8193 eV
-14.8193 eV = -14.1558 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 622016
  • 603041
  • 102279
  • 102280
  • 622029
  • 622013
  • 622033
  • 622035
  • 29397
  • 622039
  • 622009
  • 31706
  • 603087
  • 622010

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)