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Tb(Y2Tm)3

Alexandria ALEX

Alex-ID: agm003571663 · Space group: R-3m (#166)

Basic Information

Formula
Tb(Y2Tm)3
Alex-ID
agm003571663
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
661.84
ų
Cell a
8.8485
Å
Cell b
8.8485
Å
Cell c
8.8485
Å
α angle
79.51
°
β angle
79.51
°
γ angle
79.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Y2Tm)3
Tb
2.00 · 10.0%
Y
12.00 · 60.0%
Tm
6.00 · 30.0%

Energy & Stability

Energy above hull
0.3312
eV/atom
Formation energy
0.3244
eV/atom
Corrected total energy
-107.1622
eV
Raw total energy
-107.1622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.2666
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB3C6_286_spg148

Decomposition

Tb5Y Y5Tm YTm2

Computed at

2022-04-02 19:24:05.606155

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003571663).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003571663
data_agm003571663
_cell_length_a     8.84853
_cell_length_b     8.84853
_cell_length_c     8.84853
_cell_angle_alpha  79.50731
_cell_angle_beta   79.50731
_cell_angle_gamma  79.50731
_cell_volume       661.83504
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.28754 0.90377 0.28725 1.00000
  Y2 Y 0.09623 0.71275 0.71246 1.00000
  Y3 Y 0.54209 0.83327 0.54161 1.00000
  Y4 Y 0.71275 0.71246 0.09623 1.00000
  Y5 Y 0.54161 0.54209 0.83327 1.00000
  Y6 Y 0.16673 0.45839 0.45791 1.00000
  Y7 Y 0.83327 0.54161 0.54209 1.00000
  Y8 Y 0.45839 0.45791 0.16673 1.00000
  Y9 Y 0.28725 0.28754 0.90377 1.00000
  Y10 Y 0.45791 0.16673 0.45839 1.00000
  Y11 Y 0.90377 0.28725 0.28754 1.00000
  Y12 Y 0.71246 0.09623 0.71275 1.00000
  Tm1 Tm 0.36817 0.89332 0.89238 1.00000
  Tm2 Tm 0.89332 0.89238 0.36817 1.00000
  Tm3 Tm 0.10762 0.63183 0.10668 1.00000
  Tm4 Tm 0.89238 0.36817 0.89332 1.00000
  Tm5 Tm 0.10668 0.10762 0.63183 1.00000
  Tm6 Tm 0.63183 0.10668 0.10762 1.00000
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