Final Magnetic Moment1.761 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 / Atom0.014 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density9.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm6Mn23 + Tm |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationTI*
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SubclassificationSEBR†
|
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) | <0 0 1> | <0 0 1> | 24.3 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 244.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 212.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 73.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 121.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 127.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 169.8 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 232.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 195.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 194.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 218.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 170.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 84.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 340.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 145.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 212.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 316.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 127.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.3 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 232.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 254.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 293.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 73.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 97.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 212.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 291.9 |
Al (mp-134) | <1 1 0> | <1 0 1> | 342.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 195.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 291.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 218.9 |
CdTe (mp-406) | <1 1 0> | <1 1 1> | 309.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 73.0 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 294.2 |
SiC (mp-7631) | <1 1 1> | <1 0 1> | 244.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 291.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 220.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 254.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 339.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 121.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 291.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 297.2 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 195.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 97.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 42.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 212.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 127.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 170.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 169.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2Mg3Si (mp-1095343) | 0.2194 | 0.119 | 3 |
Eu2Ga3Ir (mp-609413) | 0.2461 | 0.000 | 3 |
Sc2Co3Si (mp-27319) | 0.1353 | 0.000 | 3 |
Nb2Co3Si (mp-10366) | 0.1420 | 0.000 | 3 |
Mg2Cu3Si (mp-10746) | 0.1997 | 0.000 | 3 |
NdMn2 (mp-1095569) | 0.2020 | 0.436 | 2 |
SrZn2 (mp-13365) | 0.1869 | 0.049 | 2 |
CaZn2 (mp-13364) | 0.2029 | 0.025 | 2 |
ErMn2 (mp-913259) | 0.0374 | 0.041 | 2 |
NdMn2 (mp-569334) | 0.1962 | 0.436 | 2 |
Co (mp-1072089) | 0.4452 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Mn_pv |
Final Energy/Atom-7.5852 eV |
Corrected Energy-91.0226 eV
-91.0226 eV = -91.0226 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)