material

CeSe2

ID:

mp-1320

DOI:

10.17188/1189451


Tags: Cerium(IV) selenide Cerium selenide (1/2)

Material Details

Final Magnetic Moment
3.201 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
-1.588 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
6.74 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic
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-8062) <1 1 0> <1 0 1> 0.004 298.2
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.007 279.8
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.013 279.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.015 315.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.021 175.1
InSb (mp-20012) <1 1 0> <0 1 1> 0.027 312.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.027 175.1
AlN (mp-661) <1 1 1> <0 0 1> 0.030 315.3
AlN (mp-661) <1 0 0> <0 0 1> 0.030 315.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.032 175.1
CdTe (mp-406) <1 1 0> <0 1 1> 0.036 312.9
Au (mp-81) <1 0 0> <0 0 1> 0.036 35.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.037 175.1
Cu (mp-30) <1 1 0> <1 0 1> 0.038 149.1
BN (mp-984) <0 0 1> <1 0 1> 0.045 347.9
ZnO (mp-2133) <0 0 1> <1 0 1> 0.058 347.9
Au (mp-81) <1 1 0> <1 0 1> 0.061 49.7
InP (mp-20351) <1 1 1> <0 0 1> 0.075 245.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.087 281.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.088 175.1
Ag (mp-124) <1 0 0> <0 0 1> 0.089 35.0
GaTe (mp-542812) <1 0 1> <1 0 1> 0.103 99.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.111 315.3
Mg (mp-153) <1 0 1> <1 0 1> 0.111 149.1
Ni (mp-23) <1 0 0> <0 1 1> 0.117 234.7
C (mp-66) <1 0 0> <1 1 1> 0.127 257.5
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.127 139.9
InP (mp-20351) <1 0 0> <0 1 0> 0.131 70.0
AlN (mp-661) <0 0 1> <1 0 1> 0.133 298.2
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.136 312.9
Ag (mp-124) <1 1 0> <1 0 1> 0.137 49.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.145 175.1
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.150 347.9
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.153 248.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.159 315.3
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.166 279.8
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.176 176.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.181 210.2
C (mp-48) <1 1 0> <1 0 1> 0.184 99.4
Al (mp-134) <1 1 1> <0 0 1> 0.186 315.3
MgO (mp-1265) <1 1 1> <1 0 1> 0.198 248.5
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.205 279.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.208 315.3
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.216 248.5
C (mp-48) <0 0 1> <0 0 1> 0.219 105.1
GaN (mp-804) <1 0 0> <0 0 1> 0.227 350.3
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.233 49.7
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.251 234.7
LiF (mp-1138) <1 1 1> <1 0 0> 0.251 176.2
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.251 175.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
101 58 48 -0 -0 -0
58 102 47 0 -0 -0
48 47 107 0 -0 0
0 0 0 32 0 -0
-0 -0 -0 0 33 -0
0 -0 0 -0 0 7
Compliance Tensor Sij (10-12Pa-1)
15.9 -7.1 -4 0 0 0
-7.1 15.5 -3.6 0 0 0
-4 -3.6 12.8 0 0 0
0 0 0 31.5 0 0
0 0 0 0 30.4 0
0 0 0 0 0 149.7
Shear Modulus GV
25 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
68 GPa
Elastic Anisotropy
2.18
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Se Ce
Final Energy/Atom
-5.8940 eV
Corrected Energy
-70.7280 eV
-70.7280 eV = -70.7280 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108265
  • 108266
  • 52908
  • 27020

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)