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Tb12Tl5Ni2

Alexandria ALEX

Alex-ID: agm003370498 · Space group: C2/m (#12)

Basic Information

Formula
Tb12Tl5Ni2
Alex-ID
agm003370498
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
600.05
ų
Cell a
7.5458
Å
Cell b
9.2763
Å
Cell c
9.7132
Å
α angle
103.64
°
β angle
90.00
°
γ angle
114.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Tl5Ni2
Tb
12.00 · 63.2%
Tl
5.00 · 26.3%
Ni
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2215
eV/atom
Formation energy
-0.0961
eV/atom
Corrected total energy
-80.8121
eV
Raw total energy
-80.8121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
18.8887
Total magnetisation
1.1346
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Tb12TlNi6 Tb12TlNi5 Tb5Tl3

Computed at

2022-02-07 07:50:54.229642

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: agm003370498).

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 agm003370498
data_agm003370498
_cell_length_a     7.54577
_cell_length_b     9.27630
_cell_length_c     9.71318
_cell_angle_alpha  103.64430
_cell_angle_beta   90.00000
_cell_angle_gamma  113.99914
_cell_volume       600.05204
_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 0.98831 0.97662 0.16923 1.00000
  Tb2 Tb 0.09929 0.68418 0.91124 1.00000
  Tb3 Tb 0.58489 0.68418 0.91124 1.00000
  Tb4 Tb 0.09378 0.69656 0.42240 1.00000
  Tb5 Tb 0.60278 0.69656 0.42240 1.00000
  Tb6 Tb 0.49769 0.99538 0.74954 1.00000
  Tb7 Tb 0.50231 0.00462 0.25046 1.00000
  Tb8 Tb 0.90622 0.30344 0.57760 1.00000
  Tb9 Tb 0.39722 0.30344 0.57760 1.00000
  Tb10 Tb 0.90071 0.31582 0.08876 1.00000
  Tb11 Tb 0.41511 0.31582 0.08876 1.00000
  Tb12 Tb 0.01169 0.02338 0.83077 1.00000
  Tl1 Tl 0.30505 0.61011 0.63952 1.00000
  Tl2 Tl 0.31011 0.62021 0.15857 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.68989 0.37979 0.84143 1.00000
  Tl5 Tl 0.69495 0.38989 0.36048 1.00000
  Ni1 Ni 0.68432 0.00000 0.00000 1.00000
  Ni2 Ni 0.31568 1.00000 0.00000 1.00000
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