Final Magnetic Moment0.213 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-0.245 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 307.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 165.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 146.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 307.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 165.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 307.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.7 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 307.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 230.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 76.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 146.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 165.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 230.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 307.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 230.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 153.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 307.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 307.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 307.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 76.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 165.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 307.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 153.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 153.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 76.9 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 165.1 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 153.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 153.7 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 76.9 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 165.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 146.1 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 307.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 230.6 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 76.9 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 165.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 153.7 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 307.4 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 165.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 230.6 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 307.4 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 153.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 230.6 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 76.9 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 165.1 |
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 |
---|---|---|---|
Fe5B2P (mp-9913) | 0.4321 | 0.000 | 3 |
Ho5Co2Bi (mp-570022) | 0.6425 | 0.030 | 3 |
SiB2Mo5 (mp-4984) | 0.4925 | 0.005 | 3 |
V5SiB2 (mp-10126) | 0.5479 | 0.000 | 3 |
Mn5B2P (mp-12633) | 0.4016 | 0.077 | 3 |
Sr5Sn3 (mp-17720) | 0.2960 | 0.000 | 2 |
Sr5In3 (mp-570362) | 0.2733 | 0.006 | 2 |
Dy5Ga3 (mp-542342) | 0.2264 | 0.020 | 2 |
Ca5Zn3 (mp-2786) | 0.2051 | 0.000 | 2 |
Ca5Ag3 (mp-31172) | 0.2757 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Cd |
Final Energy/Atom-1.6471 eV |
Corrected Energy-26.3543 eV
-26.3543 eV = -26.3543 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)