Final Magnetic Moment7.927 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-0.229 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. |
Density7.87 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 MauguinAmm2 [38] |
HallA 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 1 1> | 111.4 |
C (mp-48) | <1 0 1> | <0 1 0> | 176.8 |
C (mp-48) | <1 1 1> | <1 1 1> | 271.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 169.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 135.6 |
C (mp-48) | <1 1 0> | <1 1 1> | 232.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 221.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 83.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 108.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 186.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 220.3 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 194.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 139.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 250.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 305.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 174.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 191.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 169.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 216.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 287.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 194.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 223.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 198.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 265.2 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 216.3 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 127.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 194.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 209.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 250.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 288.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 271.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 139.7 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 334.2 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 191.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 139.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 174.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 222.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 155.2 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 34.9 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 154.7 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 314.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 223.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 88.4 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 132.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 44.2 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 203.3 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 127.6 |
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 |
---|---|---|---|
DyFeC2 (mp-1018065) | 0.0433 | 0.000 | 3 |
HoFeC2 (mp-1018052) | 0.0603 | 0.000 | 3 |
SmFeC2 (mp-999178) | 0.0560 | 0.010 | 3 |
TbFeC2 (mp-999122) | 0.0260 | 0.000 | 3 |
GdFeC2 (mp-1067043) | 0.0278 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Fe_pv C |
Final Energy/Atom-10.4794 eV |
Corrected Energy-41.9175 eV
-41.9175 eV = -41.9175 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)