Final Magnetic Moment53.584 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-0.474 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. |
Density7.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.007 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 MauguinPccn [56] |
Hall-P 2ab 2ac |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 244.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 293.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 244.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 293.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 244.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 342.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 342.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 244.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 342.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 195.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 293.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 244.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 342.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 146.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 342.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 342.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 244.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 293.8 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 244.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 195.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 342.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 342.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 293.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 244.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 244.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 244.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 146.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 146.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 342.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 244.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 293.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 293.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 244.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 49.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 244.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 195.8 |
C (mp-48) | <1 0 0> | <0 0 1> | 342.7 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 195.8 |
Si (mp-149) | <1 0 0> | <0 0 1> | 244.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 195.8 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 146.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 342.7 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 244.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 244.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 97.9 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 195.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 244.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 244.8 |
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 |
---|---|---|---|
KXeO3F (mp-554762) | 0.6891 | 0.546 | 4 |
K2TeClF5 (mp-554532) | 0.6829 | 0.000 | 4 |
LaCuTeS (mp-10288) | 0.6873 | 0.000 | 4 |
KRe2O4F7 (mp-555490) | 0.6825 | 0.000 | 4 |
MoSeS2Cl5 (mp-560907) | 0.6931 | 0.000 | 4 |
K4Sn9 (mp-570900) | 0.6366 | 0.000 | 2 |
BiO2 (mp-25333) | 0.6085 | 0.380 | 2 |
Nb2Te3 (mp-570451) | 0.6236 | 0.041 | 2 |
Ag2S (mp-32868) | 0.6359 | 0.051 | 2 |
FeS (mp-22652) | 0.5839 | 0.174 | 2 |
Dy2Ge5Rh3 (mp-866028) | 0.4623 | 0.000 | 3 |
Er2Ge5Rh3 (mp-984743) | 0.4783 | 0.000 | 3 |
Nd5(FeB)18 (mp-650968) | 0.1701 | 0.000 | 3 |
Ho2Ge5Rh3 (mp-17534) | 0.4543 | 0.000 | 3 |
Sm11(CoB)40 (mp-649331) | 0.3591 | 0.002 | 3 |
Ge (mp-148) | 0.7436 | 0.240 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Gd Fe_pv B |
Final Energy/Atom-8.8604 eV |
Corrected Energy-1134.1313 eV
-1134.1313 eV = -1134.1313 eV (uncorrected energy)
|
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)