Final Magnetic Moment0.280 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-0.020 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. |
Density8.64 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 175.3 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 236.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 230.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 275.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 68.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 191.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 115.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 268.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 345.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 206.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 271.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 275.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 345.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 325.6 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 217.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 271.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 230.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 68.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 191.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 262.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 115.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 236.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 191.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 306.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 345.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 191.8 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 262.9 |
BN (mp-984) | <1 0 0> | <1 1 0> | 271.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 306.9 |
BN (mp-984) | <1 1 1> | <1 0 1> | 236.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 217.0 |
Al (mp-134) | <1 0 0> | <1 1 1> | 262.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 206.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 306.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 191.8 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 162.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 217.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 325.6 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 54.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 230.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 268.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 206.5 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 275.3 |
LaF3 (mp-905) | <0 0 1> | <1 0 1> | 315.2 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 153.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 275.3 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 345.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 68.8 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 345.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 230.2 |
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 |
---|---|---|---|
Nd(Al2Cu)4 (mp-974729) | 0.5227 | 0.000 | 3 |
Y(Mn2Fe)4 (mp-982188) | 0.1790 | 0.019 | 3 |
Er(SiNi5)2 (mp-21548) | 0.5257 | 0.000 | 3 |
Pr(Al2Cu)4 (mp-862763) | 0.5138 | 0.000 | 3 |
Ca(Al2Cu)4 (mp-10877) | 0.5049 | 0.000 | 3 |
GdMn12 (mp-639892) | 0.0751 | 0.016 | 2 |
TbMn12 (mp-972084) | 0.0914 | 0.004 | 2 |
DyMn12 (mp-20656) | 0.1248 | 0.000 | 2 |
ErMn12 (mp-22482) | 0.0267 | 0.000 | 2 |
HoMn12 (mp-14015) | 0.1203 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Mn_pv |
Final Energy/Atom-8.8210 eV |
Corrected Energy-114.6727 eV
-114.6727 eV = -114.6727 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)