material

MgO

ID:

mp-1009127

DOI:

10.17188/1325575


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
-2.322 eV

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

Energy Above Hull / Atom
0.748 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
3.55 g/cm3

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

Decomposes To
MgO
Band Gap
2.255 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
Pm3m [221]
Hall
-P 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]
Ga2O3 (mp-886) <1 0 0> <1 0 0> -0.450 127.5
Mg (mp-153) <1 0 1> <1 1 0> -0.239 150.3
Ga2O3 (mp-886) <1 1 1> <1 1 0> -0.217 170.3
WS2 (mp-224) <1 0 0> <1 1 0> -0.204 90.2
C (mp-48) <1 1 1> <1 1 0> -0.178 100.2
GaN (mp-804) <1 0 1> <1 1 0> -0.136 150.3
Ga2O3 (mp-886) <1 1 0> <1 0 0> -0.133 219.6
AlN (mp-661) <1 0 1> <1 1 0> -0.095 160.3
Te2Mo (mp-602) <1 0 1> <1 1 0> -0.069 280.5
GaSe (mp-1943) <1 0 1> <1 0 0> -0.042 205.4
SiC (mp-7631) <1 0 0> <1 1 0> -0.001 140.2
InP (mp-20351) <1 0 0> <1 0 0> 0.003 35.4
C (mp-48) <0 0 1> <1 1 1> 0.003 36.8
C (mp-66) <1 0 0> <1 0 0> 0.004 63.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.004 159.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.004 196.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.005 160.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.008 113.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.009 226.7
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.010 190.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.010 110.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.018 63.7
Ni (mp-23) <1 1 1> <1 1 1> 0.019 85.9
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.023 205.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.023 110.2
Cu (mp-30) <1 1 0> <1 1 0> 0.023 110.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.029 106.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.029 85.9
WS2 (mp-224) <1 1 0> <1 0 0> 0.036 318.7
Mg (mp-153) <1 1 1> <1 0 0> 0.037 120.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.038 110.2
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.039 260.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.041 160.3
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.042 150.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.043 63.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.046 63.7
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.048 330.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.049 196.3
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.050 276.2
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.057 205.4
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.058 196.3
Ge (mp-32) <1 1 1> <1 1 1> 0.061 233.1
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.061 134.9
Al (mp-134) <1 1 1> <1 1 1> 0.061 85.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.070 177.1
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.074 280.5
MoS2 (mp-1434) <1 1 1> <1 0 0> 0.075 233.7
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.076 170.3
BN (mp-984) <1 1 1> <1 1 0> 0.080 100.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.082 110.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
560 -66 -66 0 0 0
-66 560 -66 0 0 0
-66 -66 560 0 0 0
0 0 0 -55 0 0
0 0 0 0 -55 0
0 0 0 0 0 -55
Compliance Tensor Sij (10-12Pa-1)
1.8 0.2 0.2 0 0 0
0.2 1.8 0.2 0 0 0
0.2 0.2 1.8 0 0 0
0 0 0 -18.2 0 0
0 0 0 0 -18.2 0
0 0 0 0 0 -18.2
Shear Modulus GV
92 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
-104 GPa
Bulk Modulus KR
143 GPa
Shear Modulus GVRH
-6 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
-9.43
Poisson's Ratio
0.52

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mg_pv O
Final Energy/Atom
-5.2358 eV
Corrected Energy
-11.1738 eV
-11.1738 eV = -10.4715 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • new ICSD batch
  • MP user submission

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)