Final Magnetic Moment5.361 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-0.431 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. |
Density5.33 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 301.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 304.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 348.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 304.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 130.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 246.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 348.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 87.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 348.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 87.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 261.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 307.8 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 184.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 87.1 |
BN (mp-984) | <1 0 1> | <1 0 1> | 260.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 348.3 |
Al (mp-134) | <1 0 0> | <1 1 0> | 246.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 130.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 43.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 217.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 260.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 173.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 1> | 291.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 348.3 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 246.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 217.7 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 260.9 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 130.6 |
InP (mp-20351) | <1 1 1> | <1 0 1> | 260.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 217.7 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 87.1 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 43.5 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 130.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 304.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 301.1 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 261.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 87.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 261.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 61.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 304.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 217.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 304.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 217.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 130.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 217.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 43.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 217.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 217.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 307.8 |
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 |
---|---|---|---|
Dy(Al2Fe)4 (mp-5091) | 0.0220 | 0.000 | 3 |
Ho(Al2Fe)4 (mp-31179) | 0.0130 | 0.000 | 3 |
Tb(Al2Fe)4 (mp-3546) | 0.0354 | 0.000 | 3 |
Lu(Al2Fe)4 (mp-11037) | 0.0237 | 0.000 | 3 |
Y(Al2Fe)4 (mp-4656) | 0.0247 | 0.000 | 3 |
Be12V (mp-571438) | 0.3971 | 0.000 | 2 |
Be12Pt (mp-571622) | 0.3323 | 0.119 | 2 |
Be12Au (mp-12664) | 0.3690 | 0.114 | 2 |
Be12Pd (mp-12666) | 0.3390 | 0.079 | 2 |
Be12Cr (mp-1590) | 0.3922 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Al Fe_pv |
Final Energy/Atom-5.6939 eV |
Corrected Energy-74.0208 eV
-74.0208 eV = -74.0208 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)