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Tb4Co2Cl5

Alexandria ALEX

Alex-ID: agm005684835 · Space group: Immm (#71)

Basic Information

Formula
Tb4Co2Cl5
Alex-ID
agm005684835
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
372.35
ų
Cell a
3.7202
Å
Cell b
8.1505
Å
Cell c
13.0719
Å
α angle
108.17
°
β angle
98.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Co2Cl5
Tb
4.00 · 36.4%
Co
2.00 · 18.2%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2943
eV/atom
Formation energy
-1.4673
eV/atom
Corrected total energy
-55.1862
eV
Raw total energy
-55.1862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
5.5816
Total magnetisation
0.7180
μB

Additional Information

Prototype ID

A2B4C5_234_spg71

Decomposition

Tb10Co2Cl15 Tb5Co2 TbCoCl

Computed at

2023-06-21 11:55:03.615951

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: agm005684835).

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 agm005684835
data_agm005684835
_cell_length_a     3.72019
_cell_length_b     8.15053
_cell_length_c     13.07188
_cell_angle_alpha  108.16520
_cell_angle_beta   98.18479
_cell_angle_gamma  89.99999
_cell_volume       372.35415
_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 0.64534 0.64535 0.29070 1.00000
  Tb2 Tb 0.00000 0.28512 1.00000 1.00000
  Tb3 Tb 0.35466 0.35465 0.70930 1.00000
  Tb4 Tb 1.00000 0.71488 0.00000 1.00000
  Co1 Co 0.54388 0.54386 0.08772 1.00000
  Co2 Co 0.45612 0.45614 0.91228 1.00000
  Cl1 Cl 0.17437 0.45477 0.34875 1.00000
  Cl2 Cl 0.82563 0.54523 0.65125 1.00000
  Cl3 Cl 0.17437 0.89398 0.34875 1.00000
  Cl4 Cl 0.50000 0.00000 0.00000 1.00000
  Cl5 Cl 0.82563 0.10602 0.65125 1.00000
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