material

CaO

ID:

mp-2605

DOI:

10.17188/1201098


Tags: Calcium oxide (1/1) Calcium oxide Lime

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
-3.323 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
3.29 g/cm3

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

Decomposes To
Stable
Band Gap
3.634 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]
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.000 324.5
C (mp-66) <1 1 0> <1 1 0> 0.000 198.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.000 283.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.000 121.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.001 298.1
KCl (mp-23193) <1 1 1> <1 1 1> 0.002 283.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.003 210.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.011 132.5
CdS (mp-672) <1 1 0> <1 1 0> 0.012 99.4
Cu (mp-30) <1 0 0> <1 0 0> 0.016 117.1
Al (mp-134) <1 0 0> <1 0 0> 0.022 210.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.023 210.8
C (mp-48) <0 0 1> <1 1 1> 0.031 162.2
AlN (mp-661) <0 0 1> <1 1 1> 0.031 162.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.037 281.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.040 210.8
GaN (mp-804) <1 1 0> <1 1 0> 0.043 265.0
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.044 265.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.047 281.0
Au (mp-81) <1 1 0> <1 1 0> 0.050 99.4
Au (mp-81) <1 1 1> <1 1 1> 0.050 121.7
GaN (mp-804) <1 0 1> <1 1 1> 0.051 283.9
InP (mp-20351) <1 1 0> <1 1 0> 0.059 99.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.060 117.1
WS2 (mp-224) <1 0 1> <1 1 0> 0.062 231.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.069 265.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.073 162.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.084 210.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.096 281.0
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.100 298.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.105 162.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.108 121.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.110 162.2
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.118 283.9
Ag (mp-124) <1 1 0> <1 1 0> 0.120 99.4
Ag (mp-124) <1 1 1> <1 1 1> 0.120 121.7
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.134 210.8
WS2 (mp-224) <0 0 1> <1 1 0> 0.135 132.5
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.136 132.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.138 298.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.142 281.0
Mg (mp-153) <0 0 1> <1 1 0> 0.152 132.5
CdS (mp-672) <1 1 1> <1 0 0> 0.154 210.8
C (mp-66) <1 0 0> <1 0 0> 0.182 117.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.213 162.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.216 351.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.223 187.3
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.224 351.3
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.224 231.8
Al2O3 (mp-1143) <1 0 1> <1 1 1> 0.226 324.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 57 57 0 0 0
57 202 57 0 0 0
57 57 202 0 0 0
0 0 0 75 0 0
0 0 0 0 75 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.2 -1.2 0 0 0
-1.2 5.7 -1.2 0 0 0
-1.2 -1.2 5.7 0 0 0
0 0 0 13.3 0 0
0 0 0 0 13.3 0
0 0 0 0 0 13.3
Shear Modulus GV
74 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Ca_sv
Final Energy/Atom
-6.4392 eV
Corrected Energy
-13.5808 eV
-13.5808 eV = -12.8785 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60704
  • 619461
  • 180198
  • 60199
  • 28905
  • 75786
  • 163628
  • 61550
  • 26959
  • 51409
  • 90486
  • 75785
  • 52783

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)