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 OrderingAFM |
Formation Energy / Atom-2.194 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.103 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. |
Density6.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrCuO2 + CuO + Sr(BiO2)2 + Sr6Al12Bi2O27 |
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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 196.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 140.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 84.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 252.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 194.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 134.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 252.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 140.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 364.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 364.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 84.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 143.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 252.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 336.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 280.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 264.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 84.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 252.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 364.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 140.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 140.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 252.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 140.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 252.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 364.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 224.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 224.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 140.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 188.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 196.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 56.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 224.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 308.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 168.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 140.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 308.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 224.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 308.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 140.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 364.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 194.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 224.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 280.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 84.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 224.3 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 308.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 140.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 140.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 140.2 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 224.3 |
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 |
---|---|---|---|
Li2CuF5 (mp-760798) | 0.5961 | 0.071 | 3 |
Na8Gd2O7 (mp-780360) | 0.6839 | 0.080 | 3 |
Li3FeS3 (mp-777742) | 0.7165 | 0.246 | 3 |
Na2Te2O5 (mp-28713) | 0.6953 | 0.000 | 3 |
Li8Fe2O7 (mp-781076) | 0.6586 | 0.089 | 3 |
Ag2Bi2S3Cl2 (mp-559071) | 0.7435 | 0.000 | 4 |
K8Li9Mn4O16 (mp-763768) | 0.7444 | 0.036 | 4 |
Na8Li9(FeO4)4 (mp-771278) | 0.7059 | 0.034 | 4 |
MgCoBi2O7 (mvc-7725) | 0.7499 | 0.207 | 4 |
Sr2AlCu3O7 (mvc-297) | 0.5194 | 0.104 | 4 |
Sn16P15 (mp-673683) | 0.7260 | 0.309 | 2 |
Sr2MnAlCu2O7 (mvc-808) | 0.4693 | 0.112 | 5 |
Sr2AlCoCu2O7 (mvc-812) | 0.5410 | 0.072 | 5 |
Sr2AlCu2SbO7 (mvc-294) | 0.4710 | 0.190 | 5 |
Sr2AlCu2SnO7 (mvc-300) | 0.4246 | 0.181 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Al Cu_pv Bi O |
Final Energy/Atom-5.9584 eV |
Corrected Energy-164.7515 eV
-164.7515 eV = -154.9194 eV (uncorrected energy) - 9.8321 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)