Final Magnetic Moment0.932 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-2.355 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. |
Density4.58 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 298.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 61.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 138.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 298.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 186.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 184.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 342.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 37.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 235.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 298.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 149.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 112.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 138.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 207.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 342.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 138.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 336.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 336.2 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 235.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 276.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 195.6 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 157.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 298.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 138.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 195.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 149.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 342.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 149.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 186.8 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 235.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 261.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 314.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 307.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 336.2 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 235.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 298.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 112.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 184.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 184.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 336.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 293.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 261.5 |
BN (mp-984) | <1 0 0> | <1 0 1> | 307.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 224.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 261.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 186.8 |
BN (mp-984) | <1 1 1> | <1 1 1> | 235.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 195.6 |
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 |
---|---|---|---|
CsAgCl3 (mp-28610) | 0.4223 | 0.000 | 3 |
CsAgF3 (mp-561920) | 0.3997 | 0.000 | 3 |
CsAuI3 (mp-28453) | 0.4988 | 0.000 | 3 |
CsAuBr3 (mp-569548) | 0.5308 | 0.000 | 3 |
MnNF3 (mp-1078939) | 0.5378 | 1.042 | 3 |
Ba2UCuO6 (mp-9238) | 0.5248 | 0.032 | 4 |
Cs2AgAuCl6 (mp-567776) | 0.6140 | 0.000 | 4 |
Ba2CuWO6 (mp-561558) | 0.5411 | 0.040 | 4 |
Ba3Nb2CoO9 (mp-561599) | 0.5659 | 0.002 | 4 |
Ba2CuTeO6 (mp-10335) | 0.5597 | 0.022 | 4 |
Ba4La6Mn(Co3O10)3 (mp-744975) | 0.6575 | 0.165 | 5 |
K2NaNb(OF2)2 (mp-684816) | 0.7304 | 0.089 | 5 |
KNaMo(OF2)2 (mp-975958) | 0.7048 | 0.032 | 5 |
Sr2Ca2Fe(CoO4)3 (mp-1099605) | 0.7022 | 0.233 | 5 |
Ba2Sr6Co5(CuO8)3 (mp-1076429) | 0.7077 | 0.175 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Cu_pv F |
Final Energy/Atom-4.2231 eV |
Corrected Energy-45.0031 eV
Uncorrected energy = -42.2311 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Corrected energy = -45.0031 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)