Final Magnetic Moment0.046 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.039 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.163 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. |
Density7.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGaFe3 + Ga3Fe |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 1 0> | 227.7 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 250.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 227.7 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 112.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 301.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 180.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 180.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 230.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 230.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 167.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 76.9 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 167.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 241.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 -1> | 225.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 301.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 180.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 241.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 250.8 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 241.0 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 241.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 220.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 241.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 153.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 250.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 216.1 |
C (mp-66) | <1 1 0> | <0 1 0> | 303.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 250.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 241.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 60.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 83.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 301.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 -1> | 250.8 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 290.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 112.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 151.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 307.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 167.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 250.8 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 112.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 227.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 227.7 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 250.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 301.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 250.8 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 290.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 220.0 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 227.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 227.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 230.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 227.7 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Fe_pv |
Final Energy/Atom-5.3989 eV |
Corrected Energy-113.3770 eV
-113.3770 eV = -113.3770 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)