Final Magnetic Moment0.002 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-3.062 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.638 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.000 | 281.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.000 | 72.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.002 | 94.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.002 | 271.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.006 | 163.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.006 | 230.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.009 | 94.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.012 | 153.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.012 | 281.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.013 | 72.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.013 | 102.5 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.014 | 125.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.014 | 281.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.016 | 36.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.017 | 144.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.017 | 51.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.024 | 163.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.031 | 125.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.031 | 281.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.031 | 125.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.032 | 126.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.043 | 144.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.046 | 205.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.046 | 217.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.048 | 230.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.052 | 179.4 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.064 | 345.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.068 | 163.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.068 | 345.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.068 | 308.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.091 | 344.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.092 | 144.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.096 | 72.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.097 | 51.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.097 | 230.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.098 | 205.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.100 | 144.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.106 | 163.1 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.125 | 271.8 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.129 | 179.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.141 | 76.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.151 | 230.6 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 0> | 0.157 | 163.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.167 | 205.0 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.167 | 199.3 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.169 | 126.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.185 | 163.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.188 | 289.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.189 | 199.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.191 | 308.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
273 | 91 | 91 | 0 | 0 | 0 |
91 | 273 | 91 | 0 | 0 | 0 |
91 | 91 | 273 | 0 | 0 | 0 |
0 | 0 | 0 | 141 | 0 | 0 |
0 | 0 | 0 | 0 | 141 | 0 |
0 | 0 | 0 | 0 | 0 | 141 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 4.4 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 7.1 | 0 | 0 |
0 | 0 | 0 | 0 | 7.1 | 0 |
0 | 0 | 0 | 0 | 0 | 7.1 |
Shear Modulus GV121 GPa |
Bulk Modulus KV151 GPa |
Shear Modulus GR116 GPa |
Bulk Modulus KR151 GPa |
Shear Modulus GVRH119 GPa |
Bulk Modulus KVRH151 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.19 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.21 | 0.00 | 0.00 |
0.00 | 3.21 | 0.00 |
0.00 | 0.00 | 3.21 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.77 | 0.00 | 0.00 |
0.00 | 10.77 | 0.00 |
0.00 | 0.00 | 10.77 |
Polycrystalline dielectric constant
εpoly∞
3.21
|
Polycrystalline dielectric constant
εpoly
10.77
|
Refractive Index n1.79 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -5.985 | 9.650 | 8.412 | 5.367 | |||
pack_evans_james | -5.985 | 9.650 | 0.932 | 3.125 | |||
vinet | -5.985 | 9.646 | 8.537 | 4.770 | |||
tait | -5.985 | 9.644 | 0.943 | 5.255 | |||
birch_euler | -5.985 | 9.649 | 1.054 | 0.131 | |||
pourier_tarantola | -5.986 | 9.644 | 0.160 | 2.170 | |||
birch_lagrange | -5.990 | 9.647 | 0.593 | 5.882 | |||
murnaghan | -5.984 | 9.659 | 0.912 | 3.007 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
InN (mp-20812) | 0.0000 | 0.211 | 2 |
PuBi (mp-22879) | 0.0000 | 0.023 | 2 |
MgS (mp-1315) | 0.0000 | 0.000 | 2 |
RbF (mp-11718) | 0.0000 | 0.000 | 2 |
TmS (mp-1766) | 0.0000 | 0.000 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 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-5.9837 eV |
Corrected Energy-12.6544 eV
Uncorrected energy = -11.9674 eV
Composition-based energy adjustment (-0.687 eV/atom x 1.0 atoms) = -0.6870 eV
Corrected energy = -12.6544 eV
|
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)