material

MgO2

ID:

mp-2589

DOI:

10.17188/1201070


Tags: Magnesium peroxide

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
-2.023 eV

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

Energy Above Hull / Atom
0.024 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
3.18 g/cm3

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

Decomposes To
O2 + MgO
Band Gap
3.734 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
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]
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 124.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 124.7
Cu (mp-30) <1 1 0> <1 1 0> 0.000 203.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 96.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.001 101.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.001 215.9
Si (mp-149) <1 0 0> <1 0 0> 0.004 120.0
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.005 124.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.005 120.0
Mg (mp-153) <0 0 1> <1 1 1> 0.006 166.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.006 191.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.007 215.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.010 191.9
CdS (mp-672) <1 0 1> <1 0 0> 0.012 359.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.013 166.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.015 191.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.023 101.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.023 124.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.023 191.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.027 191.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.029 166.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.029 166.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.030 215.9
BN (mp-984) <0 0 1> <1 0 0> 0.032 191.9
C (mp-48) <0 0 1> <1 0 0> 0.037 167.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.041 271.4
Mg (mp-153) <1 1 1> <1 0 0> 0.043 120.0
C (mp-48) <1 0 1> <1 1 0> 0.045 237.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.049 191.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.055 166.2
C (mp-66) <1 1 1> <1 1 1> 0.057 290.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.058 120.0
PbS (mp-21276) <1 0 0> <1 1 1> 0.064 290.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.066 101.8
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.066 124.7
GaN (mp-804) <1 0 0> <1 0 0> 0.067 287.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.068 271.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.070 290.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.078 135.7
NaCl (mp-22862) <1 1 1> <1 1 1> 0.078 166.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.080 166.2
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.081 305.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.087 215.9
InP (mp-20351) <1 1 0> <1 1 0> 0.095 101.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.102 120.0
AlN (mp-661) <1 0 1> <1 0 0> 0.102 263.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.103 191.9
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.107 271.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.120 339.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.120 67.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
241 73 73 0 0 0
73 241 73 0 0 0
73 73 241 0 0 0
0 0 0 85 0 0
0 0 0 0 85 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.1 -1.1 0 0 0
-1.1 4.8 -1.1 0 0 0
-1.1 -1.1 4.8 0 0 0
0 0 0 11.7 0 0
0 0 0 0 11.7 0
0 0 0 0 0 11.7
Shear Modulus GV
85 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: O Mg_pv
Final Energy/Atom
-5.5336 eV
Corrected Energy
-70.1325 eV
-70.1325 eV = -66.4027 eV (uncorrected energy) - 3.7298 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41732
  • 35479

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)