Final Magnetic Moment1.218 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-0.329 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density8.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn3Ge + MnGeRh2 + GeRh |
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 MauguinIma2 [46] |
HallI 2 2a |
Point Groupmm2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 280.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 330.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 150.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 283.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 236.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 188.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 236.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 236.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 236.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 150.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 225.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 110.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 242.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 242.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 280.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 283.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 225.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 110.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 242.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 225.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 283.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 330.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 236.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 93.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 141.6 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 88.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 188.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 330.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 330.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 75.0 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 236.1 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 236.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 300.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 242.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 242.6 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 280.9 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 242.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 225.0 |
Al (mp-134) | <1 1 1> | <0 1 0> | 225.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 236.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 141.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 150.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 330.5 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 88.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 188.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 330.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 283.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 236.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 141.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 236.1 |
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 |
---|---|---|---|
TiFeSi (mp-8648) | 0.3440 | 0.000 | 3 |
ZrGeRu (mp-637736) | 0.2487 | 0.000 | 3 |
HoSnPt (mp-30733) | 0.5568 | 0.000 | 3 |
TiSiRu (mp-11560) | 0.2711 | 0.000 | 3 |
HoNiSn (mp-1079003) | 0.5575 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.7228 | 0.000 | 4 |
Mg3Al9FeSi5 (mp-7062) | 0.6532 | 0.006 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.7021 | 0.088 | 4 |
USe2 (mp-8591) | 0.5687 | 0.032 | 2 |
Mn2P (mp-571176) | 0.5587 | 0.000 | 2 |
CeSe2 (mp-1021484) | 0.5707 | 0.019 | 2 |
Mn2P (mp-1849) | 0.5596 | 0.000 | 2 |
US2 (mp-2849) | 0.5745 | 0.091 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Ge_d Rh_pv |
Final Energy/Atom-7.3787 eV |
Corrected Energy-132.8164 eV
-132.8164 eV = -132.8164 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)