Final Magnetic Moment0.620 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-0.264 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. |
Density10.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTb5Tl3 + Tb |
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 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) | <1 0 0> | <1 0 0> | 73.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 128.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 110.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 224.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 134.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 179.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 224.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 206.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 331.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 147.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 332.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 110.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 153.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 134.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 191.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 179.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 268.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 254.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 332.9 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 206.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 268.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 294.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 179.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 204.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 257.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 76.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 268.9 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 134.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 191.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 230.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 102.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 332.9 |
BN (mp-984) | <1 0 1> | <1 1 1> | 137.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 294.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 257.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 281.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 89.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 254.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 191.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 191.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 204.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 183.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 220.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 268.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 332.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
78 | 52 | 25 | 0 | 0 | 0 |
52 | 78 | 25 | 0 | 0 | 0 |
25 | 25 | 93 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.5 | -14.9 | -2.3 | 0 | 0 | 0 |
-14.9 | 23.5 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 11.9 | 0 | 0 | 0 |
0 | 0 | 0 | 33.8 | 0 | 0 |
0 | 0 | 0 | 0 | 33.8 | 0 |
0 | 0 | 0 | 0 | 0 | 76.8 |
Shear Modulus GV24 GPa |
Bulk Modulus KV50 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR50 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH50 GPa |
Elastic Anisotropy1.04 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrCoGe (mp-10394) | 0.0066 | 0.136 | 3 |
CoNiSn (mp-20237) | 0.0054 | 0.161 | 3 |
FeCoGe (mp-1025047) | 0.0339 | 0.195 | 3 |
TiGaPt (mp-22662) | 0.0315 | 0.000 | 3 |
MnAlPt (mp-10892) | 0.0644 | 0.422 | 3 |
Gd2In (mp-638079) | 0.0102 | 0.013 | 2 |
Sm2Tl (mp-319) | 0.0120 | 0.000 | 2 |
Sc2In (mp-31348) | 0.0093 | 0.000 | 2 |
Dy2Tl (mp-30625) | 0.0021 | 0.007 | 2 |
Dy2In (mp-21351) | 0.0108 | 0.000 | 2 |
Ti (mp-72) | 0.0462 | 0.000 | 1 |
Li (mp-1063005) | 0.3546 | 0.019 | 1 |
Hf (mp-1009460) | 0.0570 | 0.045 | 1 |
Hg (mp-10861) | 0.3290 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Tl_d |
Final Energy/Atom-4.1404 eV |
Corrected Energy-24.8425 eV
-24.8425 eV = -24.8425 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)