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 OrderingNM |
Formation Energy / Atom-1.880 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.160 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 MauguinPca21 [29] |
HallP 2c 2ac |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
SiC (mp-7631) | <0 0 1> | <0 1 0> | 262.4 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 314.9 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 157.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 72.9 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 104.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 296.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 156.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 268.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 72.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 52.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 260.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 218.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 145.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 291.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 156.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 222.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 157.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 314.9 |
C (mp-66) | <1 1 1> | <1 0 0> | 218.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 268.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 260.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 313.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 148.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 218.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 145.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 291.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 222.0 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 268.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 313.0 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 148.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 222.0 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 74.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 52.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 260.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 291.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 313.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 145.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 207.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 260.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 72.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 52.2 |
GaP (mp-2490) | <1 0 0> | <0 1 1> | 148.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 72.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 52.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 148.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 208.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 260.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 179.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 1> | 222.0 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 262.4 |
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 |
---|---|---|---|
CsAsF4 (mp-5707) | 0.5855 | 0.000 | 3 |
Xe(OF)2 (mp-27337) | 0.6057 | 0.536 | 3 |
GaHO2 (mp-625621) | 0.6053 | 0.239 | 3 |
IOF3 (mp-559377) | 0.6246 | 0.000 | 3 |
Pt(NCl)2 (mp-1079724) | 0.5938 | 1.404 | 3 |
KI(OF)2 (mp-753054) | 0.5308 | 0.039 | 4 |
KTeOF3 (mp-612946) | 0.6073 | 0.107 | 4 |
Na2Cu(HO)4 (mp-695830) | 0.7472 | 0.051 | 4 |
CuHClO (mp-643743) | 0.6216 | 0.063 | 4 |
Sr2Zn(HO)6 (mp-723483) | 0.7314 | 0.601 | 4 |
CaC2 (mp-642822) | 0.7324 | 0.023 | 2 |
Te3Cl2 (mp-27628) | 0.5748 | 0.013 | 2 |
SeF4 (mp-29172) | 0.5207 | 0.000 | 2 |
GeH4 (mp-1078667) | 0.7377 | 0.142 | 2 |
NaN (mp-1080032) | 0.7181 | 0.175 | 2 |
KH2Au(Cl2O)2 (mp-696650) | 0.6068 | 0.306 | 5 |
Na2MoC3SeN3 (mp-683943) | 0.6130 | 0.071 | 5 |
K2H2RhCl5O (mp-703299) | 0.7296 | 0.431 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv I O F |
Final Energy/Atom-4.2074 eV |
Corrected Energy-106.5965 eV
-106.5965 eV = -100.9782 eV (uncorrected energy) - 5.6183 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)