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-1.766 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density2.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKSb5O13 + N2O + NO2 + KSbF6 + KNO3 |
Band Gap3.079 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 261.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 185.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 195.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 185.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 185.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 261.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 261.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 185.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 261.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 185.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 195.8 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 185.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 138.1 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 261.2 |
BN (mp-984) | <1 0 0> | <0 1 0> | 174.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 261.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 261.2 |
Al (mp-134) | <1 1 0> | <0 1 1> | 185.6 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 185.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 261.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 195.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 261.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 185.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 261.2 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 261.2 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 107.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 1> | 185.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 261.2 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 195.8 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 185.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 195.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 185.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 185.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 195.8 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 214.3 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 214.3 |
C (mp-48) | <1 0 0> | <0 1 0> | 174.2 |
C (mp-48) | <1 0 1> | <0 1 0> | 261.2 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 261.2 |
NaCl (mp-22862) | <1 1 0> | <0 1 1> | 185.6 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 261.2 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 174.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 261.2 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 107.1 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 87.1 |
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 185.6 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 261.2 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 261.2 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 0> | 261.2 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 1> | 185.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs2CO3 (mp-616458) | 0.6228 | 0.000 | 3 |
Tl2CO3 (mp-543045) | 0.7456 | 0.000 | 3 |
TlNO3 (mp-557704) | 0.7421 | 0.004 | 3 |
CsNO3 (mp-561851) | 0.7357 | 0.000 | 3 |
RbNO3 (mp-5073) | 0.7188 | 0.000 | 3 |
SbN3(O3F)3 (mp-769338) | 0.7095 | 0.106 | 4 |
KAg(NO3)2 (mp-18429) | 0.6134 | 0.000 | 4 |
RbAg(NO3)2 (mp-555526) | 0.7132 | 0.000 | 4 |
Pb2CO3F2 (mp-555946) | 0.7086 | 0.002 | 4 |
KBiN(ClO)3 (mp-649415) | 0.6836 | 0.006 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sb N O F |
Final Energy/Atom-5.6495 eV |
Corrected Energy-229.8199 eV
Uncorrected energy = -214.6819 eV
Composition-based energy adjustment (-0.687 eV/atom x 18.0 atoms) = -12.3660 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Corrected energy = -229.8199 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)