material

MgO

ID:

mp-1009127

DOI:

10.17188/1325575


Tags: High pressure experimental phase Magnesium oxide

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
-2.317 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sm2AgRh (mp-972530) 0.0000 0.014 3
Na2TiAu (mp-631554) 0.0000 0.824 3
KFeTc2 (mp-631396) 0.0000 1.492 3
Sc2OsPt (mp-862364) 0.0000 0.000 3
PmSbAu2 (mp-862953) 0.0000 0.000 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
K3W (mp-973446) 0.0000 1.498 2
LaHg (mp-734) 0.0000 0.000 2
BaZn (mp-902) 0.0000 0.000 2
InRh (mp-899) 0.0000 0.000 2
BeCo (mp-2773) 0.0000 0.000 2
Xe (mp-979285) 0.0000 0.002 1
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 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
-5.2358 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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ICSD IDs
  • 248386
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium oxide

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)