Final Magnetic Moment1.058 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-0.452 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density10.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm5Bi3 + Tm12Co5Bi + 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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 177.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 201.3 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 248.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 232.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 301.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 232.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 301.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 248.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 248.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 134.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 232.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 301.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 232.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 59.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 268.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 268.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 232.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 33.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 167.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 232.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 290.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 268.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 290.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 268.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 167.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 177.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 167.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 174.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 167.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 232.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 116.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 301.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 167.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 236.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 33.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 116.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 268.3 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 232.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 236.8 |
BN (mp-984) | <1 0 1> | <1 0 1> | 204.1 |
BN (mp-984) | <1 1 1> | <1 1 0> | 232.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 33.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 290.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 234.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 234.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 33.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 116.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 167.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
97 | 48 | 42 | 0 | 0 | 0 |
48 | 97 | 42 | 0 | 0 | 0 |
42 | 42 | 97 | 0 | 0 | 0 |
0 | 0 | 0 | 43 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0 |
0 | 0 | 0 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.8 | -5.6 | -4 | 0 | 0 | 0 |
-5.6 | 14.8 | -4 | 0 | 0 | 0 |
-4 | -4 | 13.7 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 40.7 |
Shear Modulus GV33 GPa |
Bulk Modulus KV62 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR61 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sc6FeTe2 (mp-10445) | 0.1085 | 0.000 | 3 |
Tb6FeBi2 (mp-22972) | 0.0993 | 0.011 | 3 |
Y6CoBi2 (mp-30921) | 0.0892 | 0.018 | 3 |
Ho6CoBi2 (mp-30922) | 0.0643 | 0.029 | 3 |
Ti6Ge2B (mp-1080829) | 0.1083 | 0.000 | 3 |
Tb3Mn3Ga2Si (mp-22582) | 0.6211 | 0.136 | 4 |
Lu3Mn3Ga2Si (mp-568631) | 0.6690 | 0.072 | 4 |
Tm3Mn3Ga2Si (mp-570450) | 0.6198 | 0.090 | 4 |
Er3Mn3Ga2Si (mp-570867) | 0.6730 | 0.101 | 4 |
Dy3Mn3Ga2Si (mp-21038) | 0.6240 | 0.122 | 4 |
US2 (mp-669500) | 0.6179 | 0.003 | 2 |
USe2 (mp-20077) | 0.6282 | 0.034 | 2 |
Ti2P (mp-30218) | 0.6039 | 0.000 | 2 |
K2Re (mp-1080778) | 0.5702 | 1.993 | 2 |
K2Tc (mp-1084834) | 0.5216 | 1.575 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Co Bi |
Final Energy/Atom-5.0906 eV |
Corrected Energy-45.8153 eV
-45.8153 eV = -45.8153 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)