material

Ce

ID:

mp-28

DOI:

10.17188/1202136

Warnings: [?]
  1. Volume change > 20.0%

Tags: Cerium - alpha', HP Cerium - HP, alpha" Cerium - gamma Cerium - HP, alpha Cerium - alpha Cerium

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
0.000 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
8.85 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

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]
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.001 94.5
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.001 115.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.002 94.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.002 115.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.003 154.4
C (mp-66) <1 1 1> <1 1 1> 0.006 154.4
InP (mp-20351) <1 0 0> <1 0 0> 0.009 178.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.012 289.7
Ni (mp-23) <1 0 0> <1 0 0> 0.013 111.4
PbSe (mp-2201) <1 1 1> <1 1 1> 0.015 270.2
GaN (mp-804) <0 0 1> <1 1 1> 0.016 115.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.017 126.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.017 283.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.018 154.4
Ge (mp-32) <1 1 0> <1 1 0> 0.018 94.5
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.018 200.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.019 38.6
Si (mp-149) <1 1 0> <1 1 0> 0.020 126.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.020 38.6
Si (mp-149) <1 1 1> <1 1 1> 0.020 154.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.021 111.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.023 252.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.030 283.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.031 315.1
GaSb (mp-1156) <1 1 1> <1 1 1> 0.031 270.2
BN (mp-984) <0 0 1> <1 1 1> 0.034 38.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.045 178.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.047 115.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.047 115.8
CdSe (mp-2691) <1 1 1> <1 1 1> 0.048 270.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.048 22.3
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.051 193.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.051 154.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.051 94.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.054 111.4
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.055 193.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.062 44.6
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.065 267.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.066 133.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.066 346.6
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.066 126.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.068 252.1
Ni (mp-23) <1 1 0> <1 1 0> 0.070 189.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.071 270.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.071 63.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.075 44.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.080 94.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.086 63.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.095 315.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.095 200.5
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(111) 1.02, 0.06 0.43
(322) 1.10, 0.07 0.00
(221) 1.11, 0.07 0.06
(110) 1.13, 0.07 0.15
(331) 1.13, 0.07 0.00
(100) 1.13, 0.07 0.15
(211) 1.14, 0.07 0.11
(311) 1.18, 0.07 0.02
(321) 1.18, 0.07 0.00
(310) 1.18, 0.07 0.08
(320) 1.20, 0.07 0.00
(210) 1.21, 0.08 0.00

Average (area-fraction-weighted) surface energy:
     γ = 1.09, 0.07

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
72 22 22 0 0 0
22 72 22 0 0 0
22 22 72 0 0 0
0 0 0 53 0 0
0 0 0 0 53 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
16.4 -3.9 -3.9 0 0 0
-3.9 16.4 -3.9 0 0 0
-3.9 -3.9 16.4 0 0 0
0 0 0 18.7 0 0
0 0 0 0 18.7 0
0 0 0 0 0 18.7
Shear Modulus GV
42 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
39 GPa
Elastic Anisotropy
0.75
Poisson's Ratio
0.12

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Ce
Final Energy/Atom
-5.9403 eV
Corrected Energy
-5.9403 eV
-5.9403 eV = -5.9403 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102656
  • 41824
  • 61539
  • 61541
  • 620625
  • 42763
  • 620620
  • 620624
  • 52843
  • 150482
  • 620628
  • 620629
  • 43382
  • 43575
  • 44856
  • 600673
  • 41823

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)