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Tb2DyCl8

Alexandria ALEX

Alex-ID: agm003524005 · Space group: C2/m (#12)

Basic Information

Formula
Tb2DyCl8
Alex-ID
agm003524005
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.46
ų
Cell a
6.5288
Å
Cell b
7.5858
Å
Cell c
7.5858
Å
α angle
62.20
°
β angle
104.17
°
γ angle
104.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DyCl8
Tb
2.00 · 18.2%
Dy
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-2.5046
eV/atom
Corrected total energy
-51.4494
eV
Raw total energy
-51.4494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_379_spg12

Decomposition

Tb2Cl3 DyCl3 TbCl3

Computed at

2022-03-14 03:36:00.239514

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: agm003524005).

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 agm003524005
data_agm003524005
_cell_length_a     6.52880
_cell_length_b     7.58582
_cell_length_c     7.58582
_cell_angle_alpha  62.19765
_cell_angle_beta   104.16991
_cell_angle_gamma  104.16991
_cell_volume       318.45739
_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 0.49725 0.26043 0.26043 1.00000
  Tb2 Tb 0.50275 0.73957 0.73957 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.74820 0.11616 0.63458 1.00000
  Cl2 Cl 0.25180 0.36542 0.88384 1.00000
  Cl3 Cl 0.75144 0.12496 0.12496 1.00000
  Cl4 Cl 0.24856 0.87504 0.87504 1.00000
  Cl5 Cl 0.74820 0.63458 0.11616 1.00000
  Cl6 Cl 0.25180 0.88384 0.36542 1.00000
  Cl7 Cl 0.25014 0.37370 0.37370 1.00000
  Cl8 Cl 0.74986 0.62630 0.62630 1.00000
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