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-0.799 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.420 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 MauguinPnna [52] |
Hall-P 2a 2bc |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 144.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 245.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 172.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 115.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 259.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 86.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 259.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 245.1 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 174.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 259.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 259.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 259.0 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 245.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 260.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 260.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 245.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 259.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 86.3 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 174.0 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 245.1 |
SiC (mp-7631) | <1 1 1> | <0 1 1> | 245.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 230.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 259.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 230.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 172.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 115.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 115.3 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 115.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 87.0 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 259.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 230.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 230.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 115.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 86.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 259.0 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 259.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 260.9 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 122.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 230.7 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 174.0 |
C (mp-48) | <1 1 1> | <0 1 0> | 174.0 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 144.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 259.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 115.3 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 86.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 115.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 115.3 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 259.0 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 259.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 259.0 |
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 |
---|---|---|---|
BaZnCl4 (mp-23373) | 0.1417 | 0.000 | 3 |
TlFeBr4 (mp-29423) | 0.1937 | 0.000 | 3 |
KTlBr4 (mp-28048) | 0.1460 | 0.000 | 3 |
KInBr4 (mp-22932) | 0.0804 | 0.000 | 3 |
EuVO4 (mp-1095395) | 0.2229 | 0.026 | 3 |
Cr2AgBiO8 (mp-565669) | 0.3099 | 0.011 | 4 |
RbPr(MoO4)2 (mp-565901) | 0.4875 | 0.000 | 4 |
PrTl(MoO4)2 (mp-19579) | 0.4874 | 0.006 | 4 |
RbLa(MoO4)2 (mp-19687) | 0.4889 | 0.000 | 4 |
SrP2(HO)4 (mp-24297) | 0.4711 | 0.014 | 4 |
TlCl2 (mp-27205) | 0.2869 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.1862 | 0.000 | 2 |
InI2 (mp-29312) | 0.2134 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.1540 | 0.000 | 2 |
KF5 (mp-1095521) | 0.4202 | 0.053 | 2 |
DyZr9Si9PO40 (mp-686636) | 0.5743 | 0.011 | 5 |
YZr5Si5PO24 (mp-532768) | 0.5602 | 0.014 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.5090 | 0.000 | 5 |
K2BiMoPO8 (mp-566924) | 0.5713 | 0.000 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.5669 | 0.008 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Br |
Final Energy/Atom-2.8074 eV |
Corrected Energy-75.9218 eV
Uncorrected energy = -67.3778 eV
Composition-based energy adjustment (-0.534 eV/atom x 16.0 atoms) = -8.5440 eV
Corrected energy = -75.9218 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)