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-1.967 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. |
Density5.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.669 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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%)
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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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 162.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 164.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 136.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 182.6 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 212.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 324.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 164.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 162.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 324.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 216.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 54.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 136.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 162.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 270.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 162.2 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 212.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 273.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 270.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 164.5 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 91.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 270.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 136.8 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 273.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 216.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 270.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 162.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 270.4 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 212.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 164.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 212.2 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 182.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 273.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 324.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 270.4 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 173.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 164.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 324.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 270.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 324.5 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 216.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 164.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 324.5 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 182.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 324.5 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 106.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 324.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 270.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 164.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 212.2 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 216.3 |
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 |
---|---|---|---|
Fe(SO4)2 (mp-771582) | 0.4752 | 0.062 | 3 |
Mn(SO4)2 (mp-771564) | 0.4713 | 0.033 | 3 |
Ni(SO4)2 (mp-772423) | 0.4782 | 0.058 | 3 |
Fe(SO4)2 (mp-773394) | 0.4799 | 0.065 | 3 |
TlCrO4 (mp-706518) | 0.4605 | 0.015 | 3 |
KIn(MoO4)2 (mp-650228) | 0.1068 | 0.000 | 4 |
TlV2SbO8 (mp-622278) | 0.3760 | 0.000 | 4 |
RbIn(MoO4)2 (mp-561936) | 0.2152 | 0.007 | 4 |
ScTl(MoO4)2 (mp-605486) | 0.2507 | 0.011 | 4 |
TlFe(MoO4)2 (mp-645796) | 0.3704 | 0.000 | 4 |
Cr3O8 (mp-782705) | 0.5604 | 0.053 | 2 |
V5O12 (mp-776915) | 0.6795 | 0.032 | 2 |
Cr3O8 (mp-641815) | 0.7258 | 0.140 | 2 |
Cr3O8 (mp-557959) | 0.5619 | 0.048 | 2 |
Cr3O8 (mp-561779) | 0.7231 | 0.140 | 2 |
MgCr3Se2(SO6)4 (mp-769544) | 0.6482 | 0.249 | 5 |
K2In2P2HO10 (mp-733854) | 0.6601 | 0.037 | 5 |
K3Al4P2O8F9 (mp-558240) | 0.6425 | 0.000 | 5 |
K15Nd7Zr9(PO4)24 (mp-686607) | 0.6485 | 0.011 | 5 |
K2CoP2WO10 (mp-645301) | 0.6406 | 0.000 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.7221 | 0.009 | 6 |
SbTe6H12C4N(OF5)6 (mp-709549) | 0.7285 | 0.281 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Tl_d In_d Mo_pv O |
Final Energy/Atom-6.4431 eV |
Corrected Energy-359.9881 eV
-359.9881 eV = -309.2668 eV (uncorrected energy) - 28.2480 eV (MP Advanced Correction) - 22.4733 eV (MP Anion Correction)
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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)