material

MgO

ID:

mp-1009129

DOI:

10.17188/1325577


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
-2.733 eV

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

Energy Above Hull / Atom
0.338 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
3.34 g/cm3

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

Decomposes To
MgO
Band Gap
3.015 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
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]
SiC (mp-7631) <1 1 1> <1 1 0> 0.000 81.8
Ge (mp-32) <1 1 1> <1 0 0> 0.001 173.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.002 67.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.003 186.9
Ag (mp-124) <1 1 1> <0 0 1> 0.005 29.9
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.005 54.3
C (mp-48) <1 1 0> <1 0 0> 0.007 133.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.008 52.3
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.010 157.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.012 67.3
ZnO (mp-2133) <1 1 1> <1 1 0> 0.015 95.5
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.015 196.8
Ag (mp-124) <1 0 0> <1 0 1> 0.016 86.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.017 275.6
Au (mp-81) <1 0 0> <1 0 1> 0.017 86.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.018 259.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.020 133.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.024 54.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.025 67.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.029 81.8
GaAs (mp-2534) <1 1 1> <1 0 0> 0.032 173.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.032 52.3
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.036 165.3
Au (mp-81) <1 1 1> <0 0 1> 0.040 29.9
C (mp-66) <1 1 0> <1 1 0> 0.045 54.5
SiC (mp-11714) <1 1 1> <1 1 0> 0.045 54.5
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.048 204.7
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.063 173.2
Cu (mp-30) <1 1 1> <0 0 1> 0.065 22.4
Si (mp-149) <1 1 1> <0 0 1> 0.065 52.3
TePb (mp-19717) <1 1 0> <1 0 0> 0.066 181.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.071 52.3
Al2O3 (mp-1143) <1 1 0> <1 1 1> 0.073 108.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.074 173.2
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.076 186.6
C (mp-48) <1 1 1> <1 0 0> 0.079 133.8
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.086 275.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.086 157.5
TiO2 (mp-390) <1 1 0> <1 0 0> 0.087 157.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.087 259.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.097 89.7
GaN (mp-804) <1 0 1> <1 0 0> 0.100 94.5
Te2Mo (mp-602) <1 1 0> <1 1 1> 0.103 93.3
C (mp-66) <1 1 1> <0 0 1> 0.111 22.4
WS2 (mp-224) <1 0 1> <0 0 1> 0.112 186.9
TiO2 (mp-390) <1 1 1> <1 1 0> 0.113 54.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.116 231.7
InP (mp-20351) <1 1 1> <0 0 1> 0.116 186.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.130 22.4
CdS (mp-672) <1 1 0> <1 0 1> 0.136 152.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
324 86 -25 0 0 0
86 324 -25 0 0 0
-25 -25 539 0 0 -0
0 0 0 -2 -0 0
0 0 0 -0 -2 0
0 0 -0 0 0 119
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.9 0.1 0 0 0
-0.9 3.3 0.1 0 0 0
0.1 0.1 1.9 0 0 0
0 0 0 -570.1 0 0
0 0 0 0 -570.1 0
0 0 0 0 0 8.4
Shear Modulus GV
100 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
-4 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
-116.87
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
105
U Values
--
Pseudopotentials
VASP PAW: Mg_pv O
Final Energy/Atom
-5.6465 eV
Corrected Energy
-11.9953 eV
-11.9953 eV = -11.2930 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)