material

CeO2

ID:

mp-1018659

DOI:

10.17188/1350439

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

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
-3.502 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.443 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
7.66 g/cm3

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

Decomposes To
CeO2
Band Gap
0.697 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 ↑ ↓

  • 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]
MgF2 (mp-1249) <1 0 0> <0 0 1> -0.840 101.8
SiO2 (mp-6930) <1 0 0> <0 0 1> -0.826 305.3
LaF3 (mp-905) <1 0 0> <0 0 1> -0.799 216.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> -0.727 279.9
DyScO3 (mp-31120) <0 1 1> <0 0 1> -0.711 267.2
TbScO3 (mp-31119) <0 1 1> <0 0 1> -0.658 267.2
LiGaO2 (mp-5854) <1 0 0> <0 0 1> -0.607 178.1
Mg (mp-153) <1 1 1> <0 0 1> -0.398 152.7
NdGaO3 (mp-3196) <1 1 1> <0 0 1> -0.365 203.6
YAlO3 (mp-3792) <1 0 0> <0 0 1> -0.358 203.6
Mg (mp-153) <1 0 0> <0 0 1> -0.314 267.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> -0.264 305.3
GaN (mp-804) <1 1 1> <0 0 1> -0.172 368.9
MgF2 (mp-1249) <1 0 1> <0 0 1> -0.169 267.2
TePb (mp-19717) <1 0 0> <0 0 1> -0.155 127.2
AlN (mp-661) <1 1 0> <0 0 1> -0.121 267.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> -0.111 279.9
GaN (mp-804) <1 0 0> <0 0 1> -0.083 267.2
ZnO (mp-2133) <1 0 0> <0 0 1> -0.078 139.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> -0.029 318.0
BN (mp-984) <1 1 0> <0 0 1> -0.015 101.8
GaTe (mp-542812) <1 0 0> <0 0 1> -0.008 318.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 165.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.001 63.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.001 318.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 114.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 114.5
BN (mp-984) <0 0 1> <0 0 1> 0.007 38.2
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.008 204.9
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.009 204.9
Mg (mp-153) <0 0 1> <0 0 1> 0.012 114.5
AlN (mp-661) <1 0 1> <1 0 1> 0.014 232.5
BN (mp-984) <1 0 0> <1 0 0> 0.020 134.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.021 269.8
GaSe (mp-1943) <1 1 0> <1 1 0> 0.021 116.8
GaSe (mp-1943) <1 0 0> <1 0 0> 0.022 67.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.023 38.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.023 38.2
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.024 116.8
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.030 203.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.030 89.9
C (mp-66) <1 1 1> <0 0 1> 0.037 89.1
BN (mp-984) <1 0 1> <0 0 1> 0.040 139.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.046 89.9
Si (mp-149) <1 0 0> <1 0 0> 0.046 89.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.049 267.2
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.050 292.3
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.050 38.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.052 89.1
C (mp-48) <1 0 1> <1 0 1> 0.053 180.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
193 352 95 0 0 0
352 193 95 0 0 0
95 95 122 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 -79
Compliance Tensor Sij (10-12Pa-1)
-1.9 4.4 -2 0 0 0
4.4 -1.9 -2 0 0 0
-2 -2 11.3 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 -12.6
Shear Modulus GV
7 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
174 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
-4.31
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
68
U Values
--
Pseudopotentials
VASP PAW: Ce O
Final Energy/Atom
-8.3046 eV
Corrected Energy
-52.6368 eV
-52.6368 eV = -49.8276 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 189287
User remarks:
  • new ICSD batch
  • MP user submission

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)