Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.314 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.748 eVThe 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. |
Density3.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgO |
Band Gap2.921 eVIn 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. |
Hermann MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
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Download spectra for every symmetrically equivalent absorption site in the structure.
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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 |
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 GV92 GPa |
Bulk Modulus KV143 GPa |
Shear Modulus GR-103 GPa |
Bulk Modulus KR143 GPa |
Shear Modulus GVRH-6 GPa |
Bulk Modulus KVRH143 GPa |
Elastic Anisotropy-9.47 |
Poisson's Ratio0.52 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sm2AgRh (mp-972530) | 0.0000 | 0.028 | 3 |
Na2TiAu (mp-631554) | 0.0000 | 0.825 | 3 |
KFeTc2 (mp-631396) | 0.0000 | 1.417 | 3 |
Sc2OsPt (mp-862364) | 0.0000 | 0.000 | 3 |
PmSbAu2 (mp-862953) | 0.0000 | 0.000 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.344 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
K3W (mp-973446) | 0.0000 | 1.504 | 2 |
LaHg (mp-734) | 0.0000 | 0.000 | 2 |
BaZn (mp-902) | 0.0000 | 0.002 | 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 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
Explore more synthesis descriptions for materials of composition MgO.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv O |
Final Energy/Atom-5.2355 eV |
Corrected Energy-11.1734 eV
-11.1734 eV = -10.4711 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)
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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)