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-2.326 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. |
Density6.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.731 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 MauguinPbam [55] |
Hall-P 2 2ab |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 346.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 346.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 346.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 192.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 190.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 346.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 190.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 269.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 282.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 346.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 269.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 339.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 192.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 230.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 192.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 307.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 169.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 339.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 269.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 169.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 115.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 346.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 205.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 269.1 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 169.6 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 136.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 307.5 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 282.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 282.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 169.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 113.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 346.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 339.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 307.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 269.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 153.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 153.8 |
C (mp-66) | <1 0 0> | <0 1 1> | 205.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 199.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 269.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 192.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 115.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 115.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 169.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 282.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 339.3 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 136.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 307.5 |
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 |
---|---|---|---|
Er2CrS4 (mp-21707) | 0.4709 | 0.049 | 3 |
Sr3Tl2O6 (mp-31355) | 0.3551 | 0.000 | 3 |
Ca3In2O6 (mp-757442) | 0.3900 | 0.033 | 3 |
Mg(MoO2)2 (mvc-6043) | 0.4606 | 0.305 | 3 |
Ca11Tl9O24 (mp-765152) | 0.1529 | 0.006 | 3 |
Li4Co3OF8 (mp-763942) | 0.6443 | 0.072 | 4 |
Li4Mn3OF8 (mp-853249) | 0.7166 | 0.072 | 4 |
Rb3Cu2(BiS2)5 (mp-555113) | 0.6590 | 0.000 | 4 |
Li4Fe3OF8 (mp-764594) | 0.6391 | 0.078 | 4 |
K3Cu2(BiS2)5 (mp-556522) | 0.6775 | 0.000 | 4 |
Fe3O4 (mp-715438) | 0.5742 | 0.078 | 2 |
Hf3N4 (mp-776470) | 0.6124 | 0.000 | 2 |
Ni15O16 (mp-691155) | 0.6305 | 0.100 | 2 |
Zr3N4 (mp-277) | 0.6131 | 0.000 | 2 |
Ni15O16 (mp-33255) | 0.6162 | 0.100 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Tl_d O |
Final Energy/Atom-5.6178 eV |
Corrected Energy-264.0394 eV
-264.0394 eV = -247.1845 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
|
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)