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-1.236 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgSe |
Band Gap1.979 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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 343.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.001 | 30.4 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.001 | 43.0 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.001 | 52.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.002 | 30.4 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.002 | 43.0 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.002 | 52.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.003 | 210.4 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.003 | 210.4 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.006 | 300.7 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.011 | 157.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.011 | 210.4 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.019 | 128.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.020 | 151.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.020 | 257.7 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.024 | 300.7 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.027 | 151.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.030 | 60.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.035 | 43.0 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.037 | 212.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.038 | 212.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.044 | 210.4 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.045 | 171.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.048 | 171.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.048 | 210.4 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.052 | 151.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.053 | 210.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.055 | 212.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.060 | 334.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.062 | 257.7 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.065 | 212.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.065 | 151.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.072 | 128.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.080 | 60.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.082 | 151.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.083 | 91.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.083 | 243.0 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.084 | 85.9 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.086 | 343.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.087 | 243.0 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.092 | 157.8 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.096 | 212.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.110 | 30.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.110 | 273.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.111 | 257.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.111 | 43.0 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.111 | 52.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.116 | 30.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.117 | 43.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.118 | 52.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
112 | 32 | 32 | 0 | 0 | 0 |
32 | 112 | 32 | 0 | 0 | 0 |
32 | 32 | 112 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.3 | -2.3 | -2.3 | 0 | 0 | 0 |
-2.3 | 10.3 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 10.3 | 0 | 0 | 0 |
0 | 0 | 0 | 23.6 | 0 | 0 |
0 | 0 | 0 | 0 | 23.6 | 0 |
0 | 0 | 0 | 0 | 0 | 23.6 |
Shear Modulus GV41 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR41 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.22 |
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 |
NaCl (mp-22862) | 0.0000 | 0.000 | 2 |
NdP (mp-2823) | 0.0000 | 0.000 | 2 |
DyAs (mp-2627) | 0.0000 | 0.000 | 2 |
PrBi (mp-23171) | 0.0000 | 0.000 | 2 |
CeC (mp-22672) | 0.0000 | 0.157 | 2 |
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 |
Na (mp-1093989) | 0.0000 | 1.074 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Se |
Final Energy/Atom-3.7822 eV |
Corrected Energy-7.5644 eV
-7.5644 eV = -7.5644 eV (uncorrected energy)
|
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)