material

CaO

ID:

mp-545512

DOI:

10.17188/1267072


Tags: Calcium oxide - wurtzite-type, unstable

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
-3.258 eV

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

Energy Above Hull / Atom
0.065 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
2.78 g/cm3

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

Decomposes To
CaO
Band Gap
3.121 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%)

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]
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.000 125.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.002 264.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.002 231.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.004 264.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.010 125.2
GaN (mp-804) <0 0 1> <1 1 0> 0.010 133.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.011 125.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.012 180.8
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.015 231.7
GaN (mp-804) <1 1 0> <1 0 1> 0.015 261.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.016 222.5
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.019 261.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.019 180.8
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.022 267.5
TePb (mp-19717) <1 1 1> <0 0 1> 0.024 222.5
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.025 108.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.026 115.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.026 251.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.030 125.2
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.035 119.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.039 55.6
InP (mp-20351) <1 0 0> <1 0 1> 0.040 71.4
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.047 264.3
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.048 231.7
Mg (mp-153) <1 1 0> <0 0 1> 0.050 292.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.050 180.8
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.066 309.3
WS2 (mp-224) <0 0 1> <1 1 0> 0.071 133.8
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.071 133.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.075 264.3
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.077 83.5
BN (mp-984) <1 0 1> <0 0 1> 0.079 222.5
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.083 190.4
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.085 190.4
TiO2 (mp-390) <1 0 1> <1 1 1> 0.095 362.2
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.100 47.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.100 97.4
PbS (mp-21276) <1 0 0> <1 0 1> 0.101 71.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.103 264.3
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.104 231.7
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.109 326.0
CdS (mp-672) <1 0 0> <1 1 1> 0.113 144.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.116 83.5
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.117 108.7
GaAs (mp-2534) <1 1 0> <1 0 0> 0.117 231.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.118 251.0
Cu (mp-30) <1 1 0> <1 0 1> 0.119 261.7
BN (mp-984) <0 0 1> <0 0 1> 0.124 166.9
CdS (mp-672) <1 1 0> <1 1 0> 0.125 100.3
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.130 267.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 86 49 0 0 0
86 115 49 0 0 0
49 49 184 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
19.5 -13.8 -1.5 0 0 0
-13.8 19.5 -1.5 0 0 0
-1.5 -1.5 6.2 0 0 0
0 0 0 16.5 0 0
0 0 0 0 16.5 0
0 0 0 0 0 66.8
Shear Modulus GV
43 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
2.80
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: O Ca_sv
Final Energy/Atom
-6.3742 eV
Corrected Energy
-26.9012 eV
-26.9012 eV = -25.4966 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161831

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)