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-2.588 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density6.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrLaNiO4 + Sr4Cu2O7 + LaNiO3 + La2O3 |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 0 1> | <0 0 1> | 234.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 149.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 298.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 224.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 329.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 234.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 295.6 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 313.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 274.3 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 292.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 274.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 313.1 |
GaN (mp-804) | <1 0 0> | <1 -1 -1> | 266.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 274.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 298.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 225.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 301.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 97.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 225.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 293.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 274.3 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 247.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 149.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 176.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 301.2 |
Te2W (mp-22693) | <1 1 1> | <0 1 -1> | 234.8 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 -1> | 266.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 234.8 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 222.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 274.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 293.3 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 313.1 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 225.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 -1> | 313.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 329.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 274.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 329.2 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 301.2 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 225.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 164.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 -1> | 234.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 -1> | 225.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 149.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 224.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 298.7 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 219.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 298.7 |
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 |
---|---|---|---|
Sr2VO4 (mp-18972) | 0.3174 | 0.025 | 3 |
Eu2CoO4 (mp-770606) | 0.2938 | 0.052 | 3 |
Eu2NiO4 (mp-770352) | 0.3119 | 0.089 | 3 |
Sr2TcO4 (mp-1077918) | 0.3021 | 0.000 | 3 |
Sr2RuO4 (mp-4596) | 0.2979 | 0.000 | 3 |
Pr2AlNO3 (mp-1025277) | 0.3732 | 0.071 | 4 |
Ce2AlNO3 (mp-1025275) | 0.2867 | 0.102 | 4 |
Sm2AlNO3 (mp-1025276) | 0.4332 | 0.094 | 4 |
Eu2AlNO3 (mp-1025206) | 0.2739 | 0.121 | 4 |
Nd2AlNO3 (mp-546679) | 0.3892 | 0.077 | 4 |
SrLiLa3MnO8 (mp-767057) | 0.3425 | 0.019 | 5 |
SrLiLa3MnO8 (mp-779988) | 0.1953 | 0.025 | 5 |
SrLiLa7Fe3O16 (mp-779957) | 0.4767 | 0.214 | 5 |
SrLiLa3FeO8 (mp-767455) | 0.4490 | 0.010 | 5 |
SrLi4La15(CoO8)4 (mp-767969) | 0.4856 | 0.019 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Sr_sv La Cu_pv Ni_pv O |
Final Energy/Atom-6.4906 eV |
Corrected Energy-249.8740 eV
-249.8740 eV = -227.1722 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 8.6560 eV (MP Advanced 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)