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-1.813 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP43212 [96] |
HallP 4nw 2abw |
Point Group422 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 126.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 125.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 265.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 210.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 187.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 301.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 265.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 226.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 336.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 168.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 210.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 226.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 336.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 250.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 75.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 176.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 210.5 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 226.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 210.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 336.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 226.2 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 301.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 301.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 42.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 176.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 84.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 187.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 226.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 294.7 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 210.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 187.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 75.4 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 226.2 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 226.2 |
BN (mp-984) | <1 1 0> | <1 0 1> | 301.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 265.3 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 265.3 |
Al (mp-134) | <1 1 0> | <1 0 1> | 226.2 |
Al (mp-134) | <1 1 1> | <1 0 1> | 226.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 168.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 301.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 294.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 312.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 312.7 |
BN (mp-984) | <1 1 1> | <1 0 1> | 301.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 210.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 210.5 |
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 |
---|---|---|---|
LiTbO2 (mp-7137) | 0.4205 | 0.000 | 3 |
LiDyO2 (mp-976726) | 0.4188 | 0.000 | 3 |
Na2Zn2O3 (mp-554845) | 0.4070 | 0.000 | 3 |
Na2Mn2O3 (mp-607868) | 0.0208 | 0.000 | 3 |
LiGdO2 (mp-21332) | 0.4187 | 0.000 | 3 |
LiVCuO4 (mp-775214) | 0.4143 | 0.094 | 4 |
Li2Co4OF8 (mp-765686) | 0.4261 | 0.643 | 4 |
LiV2O3F (mp-765841) | 0.4228 | 0.106 | 4 |
Mg2TiWO6 (mvc-5939) | 0.4479 | 0.128 | 4 |
Li4Fe2OF8 (mp-776724) | 0.4171 | 0.036 | 4 |
Fe2O3 (mp-715276) | 0.3876 | 0.086 | 2 |
Al2O3 (mp-776490) | 0.4175 | 0.048 | 2 |
MnP4 (mp-571193) | 0.4210 | 0.001 | 2 |
Al2O3 (mp-1938) | 0.4054 | 0.093 | 2 |
MoP4 (mp-11508) | 0.4200 | 0.000 | 2 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.5255 | 0.264 | 5 |
Li4Ti3Mn3(WO8)2 (mp-772490) | 0.5613 | 0.060 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.5410 | 0.088 | 5 |
Li4V2Co3Ni3O16 (mp-763125) | 0.5475 | 0.119 | 5 |
Li4V2Cr3Co3O16 (mp-767986) | 0.5742 | 0.130 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Mn_pv O |
Final Energy/Atom-6.1452 eV |
Corrected Energy-193.6523 eV
Uncorrected energy = -172.0643 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 8.0 atoms) = -13.3440 eV
Corrected energy = -193.6523 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)