material

MgO

ID:

mp-549706

DOI:

10.17188/1267392


Tags: Magnesium oxide - thin film Magnesium oxide - wurtzite-type Magnesium oxide - P63mc, 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
-2.996 eV

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

Energy Above Hull / Atom
0.074 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
2.76 g/cm3

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

Decomposes To
MgO
Band Gap
3.287 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
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]
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.000 126.1
Cu (mp-30) <1 1 1> <0 0 1> 0.000 67.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.003 217.7
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.005 116.0
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.006 154.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.007 184.3
GaN (mp-804) <0 0 1> <1 1 0> 0.007 116.0
Si (mp-149) <1 1 1> <1 0 1> 0.007 154.8
MgAl2O4 (mp-3536) <1 1 1> <1 1 0> 0.008 116.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.010 167.5
GaSe (mp-1943) <1 0 0> <1 0 1> 0.010 135.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.012 126.1
BN (mp-984) <1 1 1> <1 0 1> 0.014 135.5
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.016 242.5
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.017 87.0
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.017 50.2
SiC (mp-7631) <1 1 1> <1 1 1> 0.019 244.7
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.020 262.0
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.023 251.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.025 300.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.025 67.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.025 217.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.028 87.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.032 29.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.035 251.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.038 126.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.038 251.2
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.039 87.0
Ni (mp-23) <1 1 0> <1 1 0> 0.039 87.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.039 97.0
C (mp-48) <0 0 1> <0 0 1> 0.045 67.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.051 67.9
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.051 77.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.052 67.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.052 184.3
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.061 251.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.063 262.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.066 67.9
CaCO3 (mp-3953) <1 0 1> <1 0 1> 0.067 271.0
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.070 251.6
InP (mp-20351) <1 1 1> <1 0 0> 0.073 184.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.074 116.0
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.074 116.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.076 9.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.077 9.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.078 251.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.081 251.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.087 67.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.089 83.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.093 184.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
189 94 86 0 0 0
94 189 86 0 0 0
86 86 125 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
8.4 -2.2 -4.3 0 0 0
-2.2 8.4 -4.3 0 0 0
-4.3 -4.3 14 0 0 0
0 0 0 17.1 0 0
0 0 0 0 17.1 0
0 0 0 0 0 21.2
Shear Modulus GV
48 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
109 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.32

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.31721 0.00000
0.00000 0.00000 0.00000 -0.31721 0.00000 0.00000
-0.76892 -0.76892 2.25674 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
2.25674 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: O Mg_pv
Final Energy/Atom
-5.9099 eV
Corrected Energy
-25.0441 eV
-25.0441 eV = -23.6395 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161842
  • 181461
  • 162607

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)