Final Magnetic Moment0.001 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-3.710 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density8.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaTm2O4 |
Band Gap2.888 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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) | <0 0 1> | <0 1 0> | 310.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 344.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 344.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 344.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 267.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 133.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 233.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 267.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 267.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 233.1 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 327.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 272.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 114.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 191.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 191.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 267.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 152.9 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 163.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 109.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 155.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 114.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 349.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 114.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 305.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 191.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 127.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 127.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 344.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 133.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 310.8 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 163.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 327.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 310.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 133.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 114.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 271.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 327.0 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 163.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 271.9 |
BN (mp-984) | <1 1 1> | <0 1 1> | 272.5 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 327.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 191.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 267.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 305.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 305.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 344.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 163.5 |
BN (mp-984) | <1 0 1> | <0 1 1> | 163.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 127.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 327.0 |
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 |
---|---|---|---|
BaLu2O4 (mp-780535) | 0.0553 | 0.047 | 3 |
SrLu2O4 (mp-756580) | 0.2950 | 0.031 | 3 |
SrSc2O4 (mp-756354) | 0.1413 | 0.026 | 3 |
NaMn2O4 (mp-774174) | 0.1686 | 0.082 | 3 |
Ca(FeO2)2 (mvc-6413) | 0.2837 | 0.026 | 3 |
HoMg(NiO3)2 (mvc-10217) | 0.5399 | 0.075 | 4 |
HoZn(NiO3)2 (mvc-10247) | 0.5471 | 0.115 | 4 |
CaHo(CoO3)2 (mvc-10306) | 0.5569 | 0.063 | 4 |
CaHo(FeO3)2 (mvc-10314) | 0.5514 | 0.000 | 4 |
CaHoV2O6 (mvc-10337) | 0.5571 | 0.000 | 4 |
Sr4N3 (mp-685023) | 0.6802 | 0.232 | 2 |
Mn3O4 (mp-25696) | 0.7234 | 0.052 | 2 |
Fe3O4 (mp-715275) | 0.5821 | 0.067 | 2 |
Fe3O4 (mp-18731) | 0.5518 | 0.092 | 2 |
Mn3O4 (mp-715570) | 0.6835 | 0.052 | 2 |
Mg11AlFeSi11O36 (mp-743592) | 0.5771 | 0.206 | 5 |
CaDyMnSnO6 (mp-706325) | 0.5650 | 0.053 | 5 |
CaSmMnSnO6 (mp-698702) | 0.5481 | 0.047 | 5 |
LaMgFeMoO6 (mvc-9019) | 0.5661 | 0.088 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.5724 | 0.213 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Tm_3 O |
Final Energy/Atom-7.6838 eV |
Corrected Energy-113.1918 eV
-113.1918 eV = -107.5735 eV (uncorrected energy) - 5.6183 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)