Final Magnetic Moment13.770 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.599 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. |
Density10.15 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] |
---|---|---|---|
Al (mp-134) | <1 0 0> | <1 0 1> | 163.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 251.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 300.1 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 163.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 179.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 125.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 100.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 201.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 150.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 257.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 201.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 150.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 251.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 201.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 163.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 201.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 225.1 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 225.1 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 150.0 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 179.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 201.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 201.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 201.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 257.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 201.9 |
GaP (mp-2490) | <1 0 0> | <1 1 1> | 179.9 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 300.1 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 125.8 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 100.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 225.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 100.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 201.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 201.9 |
BN (mp-984) | <1 0 0> | <0 1 1> | 251.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 100.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 300.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 125.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 300.1 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 225.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 300.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 201.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 201.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 150.0 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 150.0 |
Si (mp-149) | <1 0 0> | <1 1 1> | 179.9 |
Si (mp-149) | <1 1 0> | <0 1 1> | 125.8 |
Si (mp-149) | <1 1 1> | <0 0 1> | 100.9 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 251.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 201.9 |
C (mp-48) | <1 0 0> | <0 1 1> | 251.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu2(Ga3Rh)3 (mp-645591) | 0.0820 | 0.000 | 3 |
Sm2(Ga3Co)3 (mp-1005789) | 0.1449 | 0.000 | 3 |
Y2(Ga3Co)3 (mp-21625) | 0.1666 | 0.000 | 3 |
Gd2(Ga3Co)3 (mp-866782) | 0.1553 | 0.000 | 3 |
Ho2(Ga3Co)3 (mp-14125) | 0.1731 | 0.000 | 3 |
Mn4Si7 (mp-568121) | 0.7465 | 0.000 | 2 |
MgSi2 (mp-1073469) | 0.7393 | 0.251 | 2 |
Mg4Si3 (mp-1074433) | 0.7349 | 0.176 | 2 |
Rb (mp-569688) | 0.6613 | 0.062 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Ga_d Ir |
Final Energy/Atom-5.9100 eV |
Corrected Energy-165.4801 eV
Uncorrected energy = -165.4801 eV
Corrected energy = -165.4801 eV
|
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)