material

MgO

ID:

mp-1265

DOI:

10.17188/1189109


Tags: Magnesium oxide (1/1) Periclase Magnesium oxide Magnesium oxide - RS-type, stable

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
-3.071 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
3.47 g/cm3

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

Decomposes To
Stable
Band Gap
4.445 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]
Ge (mp-32) <1 1 0> <1 1 0> 0.000 281.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 72.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.002 94.1
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.002 271.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.006 163.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.006 230.6
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.009 94.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.012 153.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.012 281.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.013 72.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.013 102.5
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.014 125.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.014 281.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.016 36.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.017 144.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.017 51.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.024 163.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.031 125.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.031 281.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.031 125.5
C (mp-48) <0 0 1> <1 0 0> 0.032 126.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.043 144.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.046 205.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.046 217.4
Mg (mp-153) <1 1 0> <1 1 0> 0.048 230.6
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.052 179.4
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.064 345.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.068 163.1
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.068 345.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.068 308.0
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.091 344.2
Al (mp-134) <1 0 0> <1 0 0> 0.092 144.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.096 72.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.097 51.2
GaN (mp-804) <1 1 0> <1 1 0> 0.097 230.6
Al (mp-134) <1 1 0> <1 1 0> 0.098 205.0
CdS (mp-672) <1 0 0> <1 0 0> 0.100 144.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.106 163.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.125 271.8
GaN (mp-804) <0 0 1> <1 1 0> 0.129 179.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.141 76.9
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.151 230.6
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.157 163.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.167 205.0
C (mp-48) <1 1 1> <1 0 0> 0.167 199.3
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.169 126.8
Ge (mp-32) <1 0 0> <1 0 0> 0.185 163.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.188 289.9
CdS (mp-672) <1 0 1> <1 0 0> 0.189 199.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.191 308.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
273 91 91 0 0 0
91 273 91 0 0 0
91 91 273 0 0 0
0 0 0 141 0 0
0 0 0 0 141 0
0 0 0 0 0 141
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.1 -1.1 0 0 0
-1.1 4.4 -1.1 0 0 0
-1.1 -1.1 4.4 0 0 0
0 0 0 7.1 0 0
0 0 0 0 7.1 0
0 0 0 0 0 7.1
Shear Modulus GV
121 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
116 GPa
Bulk Modulus KR
151 GPa
Shear Modulus GVRH
119 GPa
Bulk Modulus KVRH
151 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Mg_pv
Final Energy/Atom
-5.9840 eV
Corrected Energy
-12.6703 eV
-12.6703 eV = -11.9680 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41990
  • 159367
  • 159368
  • 159369
  • 159371
  • 159372
  • 159373
  • 159374
  • 101007
  • 159376
  • 159377
  • 159378
  • 60692
  • 158103
  • 642712
  • 170905
  • 642714
  • 642716
  • 64928
  • 64929
  • 64930
  • 161059
  • 161607
  • 52275
  • 52026
  • 77759
  • 9863
  • 29127
  • 173128
  • 104844
  • 31051
  • 60492
  • 26958
  • 61325
  • 181456
  • 157523
  • 157524
  • 157525
  • 157526
  • 157527
  • 104845
  • 159375
  • 56143
  • 173132
  • 157528
  • 95468
  • 169450
  • 88058
  • 642713
  • 77821
  • 44927

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)