material

MgO

ID:

mp-775808

DOI:

10.17188/1303614


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
-2.985 eV

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

Energy Above Hull / Atom
0.086 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
2.73 g/cm3

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

Decomposes To
MgO
Band Gap
3.411 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
P3m1 [156]
Hall
P 3 2"
Point Group
3m
Crystal System
trigonal

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]
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 28.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.001 197.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 9.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.003 178.4
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.005 258.1
Al (mp-134) <1 1 1> <0 0 1> 0.005 28.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.008 65.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.013 178.4
C (mp-48) <1 0 0> <1 0 0> 0.016 154.8
Ni (mp-23) <1 0 0> <0 0 1> 0.020 197.2
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.020 258.1
Al (mp-134) <1 0 0> <0 0 1> 0.020 178.4
GaP (mp-2490) <1 1 0> <1 0 0> 0.023 258.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.027 65.7
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.029 258.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.031 300.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.036 65.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.037 150.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.037 37.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.038 93.9
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.039 197.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.042 225.3
Mg (mp-153) <1 1 0> <1 0 0> 0.045 258.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.045 65.7
ZnO (mp-2133) <1 1 1> <0 0 1> 0.046 159.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.046 234.7
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.048 262.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.053 234.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.054 258.1
C (mp-66) <1 1 1> <0 0 1> 0.057 65.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.058 150.2
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.061 253.5
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.067 93.9
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.069 150.2
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.070 328.6
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.075 215.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.077 169.0
Au (mp-81) <1 1 1> <0 0 1> 0.082 122.1
InSb (mp-20012) <1 1 0> <0 0 1> 0.090 187.8
Mg (mp-153) <0 0 1> <0 0 1> 0.090 112.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.097 103.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.098 258.1
CdTe (mp-406) <1 1 0> <0 0 1> 0.098 187.8
CdS (mp-672) <1 0 1> <1 0 0> 0.109 258.1
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.117 52.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.120 319.2
MoSe2 (mp-1634) <1 1 1> <1 1 1> 0.124 89.9
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.126 253.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.127 51.6
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.128 89.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
188 95 76 -0 0 0
95 188 76 0 0 0
76 76 174 0 0 0
-0 0 0 50 0 0
0 0 0 0 50 -0
0 0 0 0 -0 47
Compliance Tensor Sij (10-12Pa-1)
7.7 -3.1 -2 0 0 0
-3.1 7.7 -2 0 0 0
-2 -2 7.5 0 0 0
0 0 0 20.2 0 0
0 0 0 0 20.2 0
0 0 0 0 0 21.5
Shear Modulus GV
49 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.31

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.41952 0.00181
0.00181 -0.00181 0.00000 -0.41952 0.00000 0.00000
-0.58053 -0.58053 1.34607 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.34607 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
68
U Values
--
Pseudopotentials
VASP PAW: Mg_pv O
Final Energy/Atom
-5.8981 eV
Corrected Energy
-74.9915 eV
-74.9915 eV = -70.7777 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)