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-2.989 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density2.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgO |
Band Gap3.287 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.000 | 126.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.000 | 67.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.003 | 217.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.005 | 116.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 0.006 | 154.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.007 | 184.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.007 | 116.0 |
Si (mp-149) | <1 1 1> | <1 0 1> | 0.007 | 154.8 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 0> | 0.008 | 116.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.010 | 167.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 0.010 | 135.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.012 | 126.1 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.014 | 135.5 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.016 | 242.5 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 0.017 | 87.0 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.017 | 50.2 |
SiC (mp-7631) | <1 1 1> | <1 1 1> | 0.019 | 244.7 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 0.020 | 262.0 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 0.023 | 251.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.025 | 300.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.025 | 67.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.025 | 217.7 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.028 | 87.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.032 | 29.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.035 | 251.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.038 | 126.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.038 | 251.2 |
CaCO3 (mp-3953) | <1 0 0> | <1 1 0> | 0.039 | 87.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.039 | 87.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.039 | 97.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.045 | 67.9 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.051 | 67.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.051 | 77.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.052 | 67.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.052 | 184.3 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 0.061 | 251.2 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.063 | 262.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.066 | 67.9 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 1> | 0.067 | 271.0 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 0.070 | 251.6 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.073 | 184.2 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.074 | 116.0 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.074 | 116.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.076 | 9.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.077 | 9.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.078 | 251.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.081 | 251.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.087 | 67.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.089 | 83.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.093 | 184.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
189 | 94 | 86 | 0 | 0 | 0 |
94 | 189 | 86 | 0 | 0 | 0 |
86 | 86 | 125 | 0 | 0 | 0 |
0 | 0 | 0 | 58 | 0 | 0 |
0 | 0 | 0 | 0 | 58 | 0 |
0 | 0 | 0 | 0 | 0 | 47 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.4 | -2.2 | -4.3 | 0 | 0 | 0 |
-2.2 | 8.4 | -4.3 | 0 | 0 | 0 |
-4.3 | -4.3 | 14 | 0 | 0 | 0 |
0 | 0 | 0 | 17.1 | 0 | 0 |
0 | 0 | 0 | 0 | 17.1 | 0 |
0 | 0 | 0 | 0 | 0 | 21.2 |
Shear Modulus GV48 GPa |
Bulk Modulus KV115 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR109 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH112 GPa |
Elastic Anisotropy0.42 |
Poisson's Ratio0.32 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.31721 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.31720 | 0.00000 | 0.00000 |
-0.76892 | -0.76892 | 2.25674 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max2.50507 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.97 | 0.00 | 0.00 |
0.00 | 2.97 | 0.00 |
0.00 | 0.00 | 3.10 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.51 | 0.00 | 0.00 |
0.00 | 5.51 | 0.00 |
0.00 | 0.00 | 7.80 |
Polycrystalline dielectric constant
εpoly∞
3.02
|
Polycrystalline dielectric constant
εpoly
6.28
|
Refractive Index n1.74 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CrO3 (mp-770149) | 0.4900 | 0.072 | 3 |
Mg2TaN3 (mp-1029442) | 0.5227 | 0.000 | 3 |
Mg2NbN3 (mp-1029408) | 0.4582 | 0.034 | 3 |
Mg2SbN3 (mp-1029378) | 0.5578 | 0.000 | 3 |
Li2GeO3 (mp-15349) | 0.5995 | 0.000 | 3 |
Li4MnV3O8 (mp-771529) | 0.5466 | 0.108 | 4 |
LiMn5O5F (mp-764332) | 0.4341 | 0.089 | 4 |
Li5MnOF5 (mp-764320) | 0.5110 | 0.061 | 4 |
LiMn7O7F (mp-764671) | 0.4830 | 0.083 | 4 |
Li5CoOF5 (mp-853165) | 0.4454 | 0.037 | 4 |
LaN (mp-567290) | 0.3343 | 0.000 | 2 |
PrH (mp-975657) | 0.3350 | 0.082 | 2 |
PmH (mp-863656) | 0.4782 | 0.000 | 2 |
ZrN (mp-13126) | 0.5249 | 0.447 | 2 |
AcN (mp-866056) | 0.2225 | 0.000 | 2 |
C (mp-24) | 0.4802 | 0.833 | 1 |
Si (mp-168) | 0.6165 | 0.158 | 1 |
Ge (mp-1080106) | 0.5940 | 0.140 | 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-5.9098 eV |
Corrected Energy-25.0440 eV
-25.0440 eV = -23.6394 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
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)