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HEAS Data Platform · Materials Science Database

Tb6Y2Tm

Alexandria ALEX

Alex-ID: agm005602766 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Y2Tm
Alex-ID
agm005602766
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.88
ų
Cell a
3.5580
Å
Cell b
8.7019
Å
Cell c
12.8110
Å
α angle
132.79
°
β angle
82.02
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Y2Tm
Tb
6.00 · 66.7%
Y
2.00 · 22.2%
Tm
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-45.0177
eV
Raw total energy
-45.0177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1803_spg12

Decomposition

Tb5Y Y5Tm YTm2

Computed at

2023-07-10 14:35:01.836710

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: agm005602766).

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 agm005602766
data_agm005602766
_cell_length_a     3.55804
_cell_length_b     8.70190
_cell_length_c     12.81103
_cell_angle_alpha  132.79243
_cell_angle_beta   82.01930
_cell_angle_gamma  90.07108
_cell_volume       285.87692
_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 0.88766 0.55431 0.22267 1.00000
  Tb2 Tb 0.11234 0.44569 0.77733 1.00000
  Tb3 Tb 0.66655 0.66824 0.66791 1.00000
  Tb4 Tb 0.77775 0.11169 0.44492 1.00000
  Tb5 Tb 0.22225 0.88831 0.55508 1.00000
  Tb6 Tb 0.33345 0.33176 0.33209 1.00000
  Y1 Y 0.44464 0.77787 0.11053 1.00000
  Y2 Y 0.55536 0.22213 0.88947 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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