material

MgO

ID:

mp-776911

DOI:

10.17188/1304546


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
-2.974 eV

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

Energy Above Hull / Atom
0.091 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
3.426 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 65.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.000 177.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 9.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.005 196.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.005 28.1
AlN (mp-661) <1 0 0> <1 0 0> 0.012 172.6
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.014 172.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.015 233.8
ZnO (mp-2133) <1 1 1> <0 0 1> 0.017 159.0
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.019 310.6
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.020 119.6
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.020 178.8
TiO2 (mp-390) <1 0 1> <1 1 0> 0.021 119.6
Ni (mp-23) <1 0 0> <0 0 1> 0.022 196.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.024 172.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.025 196.4
Al (mp-134) <1 1 1> <0 0 1> 0.028 28.1
Mg (mp-153) <1 1 0> <1 0 0> 0.033 172.6
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.034 261.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.034 327.3
Au (mp-81) <1 1 1> <0 0 1> 0.038 121.6
BN (mp-984) <1 0 0> <0 0 1> 0.047 308.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.051 93.5
Al (mp-134) <1 0 0> <0 0 1> 0.056 177.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.056 149.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.059 299.2
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.062 143.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.067 65.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.068 172.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.071 138.1
InSb (mp-20012) <1 1 0> <0 0 1> 0.072 187.0
AlN (mp-661) <1 1 1> <1 0 0> 0.075 172.6
CdTe (mp-406) <1 1 0> <0 0 1> 0.075 187.0
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.076 298.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.078 224.4
SiC (mp-11714) <1 1 1> <1 0 0> 0.079 276.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.080 310.6
KCl (mp-23193) <1 1 0> <1 0 1> 0.080 286.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.081 65.5
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.082 149.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.082 37.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.087 59.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.087 34.5
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.088 215.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.095 65.5
Ni (mp-23) <1 1 0> <0 0 1> 0.096 140.3
C (mp-48) <0 0 1> <0 0 1> 0.097 37.4
Ag (mp-124) <1 1 1> <0 0 1> 0.098 121.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.098 140.3
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.099 261.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
185 97 71 0 0 0
97 185 71 0 0 0
71 71 189 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
7.9 -3.5 -1.6 0 0 0
-3.5 7.9 -1.6 0 0 0
-1.6 -1.6 6.5 0 0 0
0 0 0 21.5 0 0
0 0 0 0 21.5 0
0 0 0 0 0 22.7
Shear Modulus GV
49 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InAgS2 (mp-21459) 0.1859 0.002 3
LiGaSe2 (mp-11582) 0.2027 0.000 3
Cu3SbS4 (mp-5702) 0.2023 0.000 3
BeGeN2 (mp-1019550) 0.1714 0.000 3
Cu3AsS4 (mp-3345) 0.1997 0.000 3
Li2ZnSnS4 (mp-555186) 0.1900 0.000 4
CoCu2SnS4 (mp-556504) 0.2157 0.060 4
ZnCu2SnSe4 (mp-1078918) 0.1956 0.000 4
LiIn2CuSe4 (mp-1079491) 0.2106 0.005 4
ZnCu2SnS4 (mp-1079541) 0.1976 0.000 4
MgO (mp-775808) 0.1100 0.086 2
SiC (mp-624397) 0.1372 0.031 2
SiC (mp-11714) 0.1355 0.000 2
SiC (mp-570690) 0.1309 0.032 2
ZnS (mp-10281) 0.1411 0.001 2
C (mp-611448) 0.1651 0.141 1
C (mp-569517) 0.1598 0.144 1
C (mp-569567) 0.1651 0.173 1
C (mp-611426) 0.1562 0.144 1
Ge (mp-1091415) 0.1282 0.022 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

The starting raw chemicals were BaTiO3, SrTiO3, MgO and Mg2TiO4. BaTiO3 and SrTiO3 powders were mixed to achieve Ba0.5Sr0.5TiO3 and ball-milled in deionised water using agate media for 6h. The dried [...]
Graphite crucibles containing 15g slag and 15g silicon were heated to 1873K (1600C) under argon atmosphere. The system was held at this temperature for 0.6 to 18hours before it was cooled to roo [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition MgO.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Mg_pv O
Final Energy/Atom
-5.8926 eV
Corrected Energy
-49.9499 eV
-49.9499 eV = -47.1407 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)