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-0.174 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.167 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. |
Density6.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeSi + Ge |
Band Gap0.361 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 MauguinCmce [64] |
Hall-C 2bc 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 205.9 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 205.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 254.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 242.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 127.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 317.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 317.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 102.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 63.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 317.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 254.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 115.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 127.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 317.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 63.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 63.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 317.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 317.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 190.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 317.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 254.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 190.7 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 115.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 161.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 254.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 63.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 317.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 317.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 242.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 102.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 242.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 317.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 317.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 317.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 190.7 |
BN (mp-984) | <1 1 0> | <0 1 1> | 102.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 317.9 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 230.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 317.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 317.9 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 230.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 242.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 317.9 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 190.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 190.7 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 317.9 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 254.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 317.9 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 127.1 |
C (mp-66) | <1 0 0> | <0 1 0> | 63.6 |
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 |
---|---|---|---|
ZrGeSb (mp-9463) | 0.6410 | 0.000 | 3 |
TlSbTe2 (mp-634989) | 0.5467 | 0.352 | 3 |
FeSiGe (mp-640075) | 0.1748 | 0.150 | 3 |
NbGeSb (mp-1018811) | 0.6488 | 0.000 | 3 |
TiGeSb (mp-1076973) | 0.6651 | 0.000 | 3 |
FeGe2 (mp-640708) | 0.1006 | 0.064 | 2 |
Ga2Pt (mp-571406) | 0.2624 | 0.009 | 2 |
Si2Ru (mp-569815) | 0.3195 | 0.000 | 2 |
FeSi2 (mp-1714) | 0.1619 | 0.000 | 2 |
Si2Os (mp-17123) | 0.3501 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Si Ge_d |
Final Energy/Atom-6.3472 eV |
Corrected Energy-152.3335 eV
-152.3335 eV = -152.3335 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)