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Tb12Y5Tm2

Alexandria ALEX

Alex-ID: agm005648319 · Space group: P-1 (#2)

Basic Information

Formula
Tb12Y5Tm2
Alex-ID
agm005648319
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
615.70
ų
Cell a
6.7602
Å
Cell b
8.8379
Å
Cell c
12.5658
Å
α angle
108.94
°
β angle
111.30
°
γ angle
101.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Y5Tm2
Tb
12.00 · 63.2%
Y
5.00 · 26.3%
Tm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
0.1125
eV/atom
Corrected total energy
-94.7080
eV
Raw total energy
-94.7080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.4767
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B5C12_512_spg2

Decomposition

Tb5Y Y5Tm YTm2

Computed at

2023-06-26 15:37:16.031315

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: agm005648319).

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 agm005648319
data_agm005648319
_cell_length_a     6.76022
_cell_length_b     8.83786
_cell_length_c     12.56577
_cell_angle_alpha  108.93813
_cell_angle_beta   111.30447
_cell_angle_gamma  101.80268
_cell_volume       615.70486
_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 0.85601 0.99416 0.74889 1.00000
  Tb2 Tb 0.43605 0.78612 0.40842 1.00000
  Tb3 Tb 0.93564 0.83329 0.39088 1.00000
  Tb4 Tb 0.33830 0.35740 0.20696 1.00000
  Tb5 Tb 0.86350 0.44971 0.22175 1.00000
  Tb6 Tb 0.59340 0.70602 0.07875 1.00000
  Tb7 Tb 0.40660 0.29398 0.92125 1.00000
  Tb8 Tb 0.66170 0.64260 0.79304 1.00000
  Tb9 Tb 0.13650 0.55029 0.77825 1.00000
  Tb10 Tb 0.56395 0.21388 0.59158 1.00000
  Tb11 Tb 0.06436 0.16671 0.60912 1.00000
  Tb12 Tb 0.14399 0.00584 0.25111 1.00000
  Y1 Y 0.77073 0.55507 0.51556 1.00000
  Y2 Y 0.69335 0.11840 0.30319 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.30665 0.88160 0.69681 1.00000
  Y5 Y 0.22927 0.44493 0.48444 1.00000
  Tm1 Tm 0.77076 0.05826 0.00900 1.00000
  Tm2 Tm 0.22924 0.94174 0.99100 1.00000
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