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 OrderingAFM |
Formation Energy / Atom-2.180 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. |
Density5.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.224 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Group2/m |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 208.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 204.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 272.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 136.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 104.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 136.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 316.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 115.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 272.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 204.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 272.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 158.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 136.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 115.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 108.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 254.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 136.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 316.0 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 115.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 254.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 237.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 237.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 231.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 254.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 254.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 84.8 |
TeO2 (mp-2125) | <1 1 1> | <0 1 0> | 204.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 272.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 217.4 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 204.0 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 108.7 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 204.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 316.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 254.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 108.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 316.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 136.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 115.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 316.0 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 204.0 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 254.5 |
GaP (mp-2490) | <1 1 1> | <0 1 1> | 104.2 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 204.0 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 254.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 136.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 115.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 316.0 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 84.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 68.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H8PtO6 (mp-625111) | 0.7423 | 0.070 | 3 |
KH8O4F (mp-707068) | 0.6818 | 0.008 | 4 |
Mn3F10 (mp-765801) | 0.6871 | 0.075 | 2 |
VF4 (mp-765216) | 0.7156 | 0.020 | 2 |
Mn2F7 (mp-765269) | 0.6465 | 0.064 | 2 |
K2MnH2OF5 (mp-743731) | 0.3193 | 0.000 | 5 |
KMnH2OF4 (mp-541666) | 0.7022 | 0.013 | 5 |
Te3W2Se4(Cl4O)2 (mp-566902) | 0.7468 | 0.054 | 5 |
Rb2MnH2OF5 (mp-25565) | 0.2411 | 0.000 | 5 |
K2AlH2OF5 (mp-24608) | 0.5865 | 0.004 | 5 |
Rb2FeH2C5(N3O)2 (mp-735584) | 0.7225 | 0.442 | 6 |
K2H4PtC6S6(N3O)2 (mp-696056) | 0.7359 | 0.212 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Tl_d H O F |
Final Energy/Atom-4.9105 eV |
Corrected Energy-225.5938 eV
-225.5938 eV = -216.0613 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction) - 2.8092 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)