Final Magnetic Moment2.001 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-1.515 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density8.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2O3 + Tl2O3 |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 150.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 150.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 150.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 150.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 310.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 120.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 215.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 247.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 43.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 215.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 129.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 185.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 221.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 53.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 247.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 241.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 86.4 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 210.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 215.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 241.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 172.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 158.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 43.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 52.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 137.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 331.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 61.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 68.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 345.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 129.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 185.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 221.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 129.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 44.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 221.5 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 107.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 309.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 172.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 259.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 129.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 185.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 331.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 275.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 259.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 316.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 210.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 177.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 301.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 275.3 |
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 |
---|---|---|---|
CaSbO3 (mvc-3834) | 0.1676 | 0.119 | 3 |
TlGaO3 (mp-756909) | 0.1584 | 0.070 | 3 |
CdSnO3 (mp-849371) | 0.1528 | 0.030 | 3 |
TlFeO3 (mp-542167) | 0.1318 | 0.047 | 3 |
LaInO3 (mp-11623) | 0.1749 | 0.006 | 3 |
Ca2SnSbO6 (mvc-3972) | 0.2114 | 0.076 | 4 |
HoMn2ZnO6 (mvc-10215) | 0.1653 | 0.116 | 4 |
HoZn(FeO3)2 (mvc-10267) | 0.2111 | 0.099 | 4 |
CaHo(WO3)2 (mvc-10339) | 0.1978 | 0.140 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.1499 | 0.132 | 4 |
Fe2O3 (mp-777192) | 0.6276 | 0.732 | 2 |
Al2O3 (mp-642363) | 0.5293 | 0.280 | 2 |
Mn2O3 (mp-565203) | 0.6401 | 0.000 | 2 |
Cr3C2 (mp-570112) | 0.6448 | 0.030 | 2 |
MoP4 (mp-11508) | 0.6500 | 0.000 | 2 |
LaMgFeMoO6 (mvc-9019) | 0.3178 | 0.285 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.2521 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.2603 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2719 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2585 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Tl_d O |
Final Energy/Atom-6.0331 eV |
Corrected Energy-135.5783 eV
Uncorrected energy = -120.6623 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -135.5783 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)