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HEAS Data Platform · Materials Science Database

Tb6CoCl10

Alexandria ALEX

Alex-ID: agm005249758 · Space group: P-1 (#2)

Basic Information

Formula
Tb6CoCl10
Alex-ID
agm005249758
Elements
3
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
499.23
ų
Cell a
7.1359
Å
Cell b
8.7588
Å
Cell c
8.9438
Å
α angle
108.57
°
β angle
96.60
°
γ angle
105.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6CoCl10
Tb
6.00 · 35.3%
Co
1.00 · 5.9%
Cl
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2037
eV/atom
Corrected total energy
-84.9183
eV
Raw total energy
-84.9183
eV

Electronic Structure

Indirect band gap
0.0339
eV
Direct band gap
0.1083
eV
DOS at Fermi level
4.4049
Total magnetisation
0.8968
μB

Additional Information

Prototype ID

AB6C10_7_spg2

Decomposition

Tb6CoCl10

Computed at

2023-05-07 11:36:27.778959

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: agm005249758).

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 agm005249758
data_agm005249758
_cell_length_a     7.13588
_cell_length_b     8.75882
_cell_length_c     8.94378
_cell_angle_alpha  108.56651
_cell_angle_beta   96.60290
_cell_angle_gamma  105.18680
_cell_volume       499.23297
_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 0.86141 0.13977 0.18811 1.00000
  Tb2 Tb 0.13859 0.86023 0.81189 1.00000
  Tb3 Tb 0.53771 0.70764 0.90755 1.00000
  Tb4 Tb 0.46229 0.29236 0.09245 1.00000
  Tb5 Tb 0.63570 0.05607 0.75497 1.00000
  Tb6 Tb 0.36430 0.94393 0.24503 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.73701 0.07745 0.45050 1.00000
  Cl2 Cl 0.26299 0.92255 0.54950 1.00000
  Cl3 Cl 0.95258 0.82466 0.07711 1.00000
  Cl4 Cl 0.04742 0.17534 0.92289 1.00000
  Cl5 Cl 0.27975 0.24664 0.34062 1.00000
  Cl6 Cl 0.72025 0.75336 0.65938 1.00000
  Cl7 Cl 0.58949 0.37296 0.83712 1.00000
  Cl8 Cl 0.41051 0.62704 0.16288 1.00000
  Cl9 Cl 0.83477 0.45023 0.27520 1.00000
  Cl10 Cl 0.16523 0.54977 0.72480 1.00000
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