Final Magnetic Moment10.018 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.039 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density5.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr3(FeO3)2 + SrSO4 + FeO + SrS + Cu |
Band Gap0.481 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/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 314.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 314.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 188.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 236.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 314.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 283.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 173.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 314.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 251.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 78.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 211.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 283.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 78.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 283.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 314.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 377.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 204.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 15.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 47.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 141.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 298.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 236.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 204.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 204.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 204.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 283.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 141.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 267.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 236.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 125.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 298.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 125.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 94.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 204.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 314.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 314.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 314.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 78.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 15.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 110.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 141.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 251.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 298.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 251.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 267.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 298.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 31.5 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 149.2 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 149.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 220.3 |
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 |
---|---|---|---|
Ca3Fe2Cl2O5 (mp-566329) | 0.6179 | 0.030 | 4 |
CaNb2Bi2O9 (mp-555616) | 0.5552 | 0.551 | 4 |
Sr3Co2Cl2O5 (mp-24846) | 0.6476 | 0.137 | 4 |
Sr3Fe2Cl2O5 (mp-24935) | 0.6535 | 0.029 | 4 |
Sr3Fe2Br2O5 (mp-24936) | 0.5162 | 0.028 | 4 |
Sr3Fe2Cu2Se2O5 (mp-565357) | 0.2470 | 0.000 | 5 |
Sr3Mn2Cu2S2O5 (mvc-3215) | 0.1827 | 0.034 | 5 |
Sr3Co2Cu2S2O5 (mvc-3217) | 0.1692 | 0.156 | 5 |
Sr3Fe2Cu2S2O5 (mvc-3218) | 0.0430 | 0.036 | 5 |
Sr3Cr2Cu2S2O5 (mvc-13306) | 0.0972 | 0.077 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Sr_sv Fe_pv Cu_pv S O |
Final Energy/Atom-5.8182 eV |
Corrected Energy-91.7590 eV
-91.7590 eV = -81.4546 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 4.8384 eV (MP Anion Correction)
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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)