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Tb3(TlCd2)2

Alexandria ALEX

Alex-ID: agm005603262 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(TlCd2)2
Alex-ID
agm005603262
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.81
ų
Cell a
4.9746
Å
Cell b
6.1004
Å
Cell c
9.3887
Å
α angle
115.76
°
β angle
90.00
°
γ angle
114.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(TlCd2)2
Tb
3.00 · 33.3%
Tl
2.00 · 22.2%
Cd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.3001
eV/atom
Corrected total energy
-25.0244
eV
Raw total energy
-25.0244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7129
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

Tb3(TlCd2)2

Computed at

2023-06-26 20:15:47.260587

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: agm005603262).

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 agm005603262
data_agm005603262
_cell_length_a     4.97457
_cell_length_b     6.10041
_cell_length_c     9.38865
_cell_angle_alpha  115.75521
_cell_angle_beta   90.00000
_cell_angle_gamma  114.06195
_cell_volume       228.81281
_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 0.66627 0.33253 0.67042 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.33373 0.66747 0.32958 1.00000
  Tl1 Tl 0.60767 0.21534 0.27158 1.00000
  Tl2 Tl 0.39233 0.78466 0.72842 1.00000
  Cd1 Cd 0.71264 0.42529 0.03894 1.00000
  Cd2 Cd 0.28736 0.57471 0.96106 1.00000
  Cd3 Cd 0.92834 0.85669 0.59058 1.00000
  Cd4 Cd 0.07166 0.14331 0.40942 1.00000
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