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-3.153 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. |
Density3.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.000 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 MauguinP63/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 266.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 266.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 228.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 266.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 158.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 228.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 88.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 263.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 266.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 266.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 88.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 263.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 88.7 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 131.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 131.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 76.1 |
Al (mp-134) | <1 1 1> | <1 0 0> | 228.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 266.1 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 158.9 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 228.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 266.1 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 263.7 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 233.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 266.1 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 263.7 |
C (mp-66) | <1 1 0> | <1 0 0> | 304.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 88.7 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 0> | 263.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 88.7 |
CaCO3 (mp-3953) | <1 0 1> | <1 1 0> | 263.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 1> | 158.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 228.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 131.8 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 266.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 152.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 228.3 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 266.1 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 152.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 1> | 158.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 228.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 263.7 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 266.1 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 152.2 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 266.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 152.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 88.7 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 266.1 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 152.2 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 228.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sm5Si3O13 (mp-16981) | 0.2028 | 0.052 | 3 |
Si6Bi9O26 (mp-775315) | 0.6253 | 0.053 | 3 |
Si6Bi9O26 (mp-766877) | 0.5441 | 0.067 | 3 |
Sr5As3O12F (mp-17777) | 0.1169 | 0.000 | 4 |
Eu5Si3O12F (mp-558207) | 0.1311 | 0.000 | 4 |
Sr5Cr3O12F (mp-796200) | 0.0846 | 0.000 | 4 |
Ca5P3O12F (mp-6473) | 0.2589 | 0.000 | 4 |
Sr5Cr3O12F (mp-18859) | 0.0843 | 0.000 | 4 |
Na3Sm17Si12(O25F)2 (mp-677015) | 0.2503 | 0.000 | 5 |
Sr2La18AlSi11O52 (mp-677529) | 0.1800 | 0.008 | 5 |
Ba2La3Si3O12F (mp-686674) | 0.4523 | 0.000 | 5 |
Sr20P12Cl(O16F)3 (mp-720255) | 0.2798 | 0.004 | 5 |
Ba2Ce3Si3O12F (mp-42307) | 0.4604 | 0.000 | 5 |
NaCa3SmP3O12F (mp-693612) | 0.2729 | 0.006 | 6 |
Ca18Nd2Si3P9(O16F)3 (mp-534782) | 0.5639 | 0.010 | 6 |
Na13Ca7S12Cl(O24F)2 (mp-720360) | 0.6079 | 0.006 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Sr_sv V_pv O F |
Final Energy/Atom-7.1063 eV |
Corrected Energy-326.0760 eV
Uncorrected energy = -298.4640 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-0.462 eV/atom x 2.0 atoms) = -0.9240 eV
Composition-based energy adjustment (-1.700 eV/atom x 6.0 atoms) = -10.2000 eV
Corrected energy = -326.0760 eV
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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)