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-0.540 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. |
Density8.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 293.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 159.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 245.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 293.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 250.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 221.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 221.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 245.1 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 295.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 97.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 295.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 295.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 97.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 295.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 97.8 |
Al (mp-134) | <1 1 1> | <0 1 0> | 221.4 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 245.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 221.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 295.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 221.4 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 245.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 250.8 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 97.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 293.5 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 221.4 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 221.4 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 159.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 293.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 159.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 293.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 250.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 295.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 122.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 293.5 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 221.4 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 147.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 293.5 |
Si (mp-149) | <1 1 0> | <0 0 1> | 293.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 250.8 |
C (mp-48) | <1 0 1> | <0 1 0> | 295.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 97.8 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 147.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 221.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 195.6 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 122.5 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 221.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 1> | 159.1 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 245.1 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 221.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 293.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu2(Ga3Rh)3 (mp-645591) | 0.2524 | 0.000 | 3 |
Eu2(Ga3Ir)3 (mp-542930) | 0.2733 | 0.000 | 3 |
Gd2(Ga3Co)3 (mp-866782) | 0.3090 | 0.000 | 3 |
Er2(Ga3Co)3 (mp-866685) | 0.3018 | 0.000 | 3 |
Ho2(Ga3Co)3 (mp-14125) | 0.3135 | 0.000 | 3 |
Nd3Au4 (mp-12788) | 0.6784 | 0.000 | 2 |
Yb3Pt4 (mp-571358) | 0.7014 | 0.156 | 2 |
Th3Au4 (mp-865377) | 0.6591 | 0.000 | 2 |
MgSi2 (mp-1073469) | 0.6770 | 0.252 | 2 |
Mg3Mn (mp-1079919) | 0.7009 | 0.403 | 2 |
Rb (mp-569688) | 0.5866 | 0.062 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Ga_d Ru_pv |
Final Energy/Atom-5.1323 eV |
Corrected Energy-143.7039 eV
-143.7039 eV = -143.7039 eV (uncorrected energy)
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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)