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Tb(CeTl3)4

Alexandria ALEX

Alex-ID: agm099433995 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb(CeTl3)4
Alex-ID
agm099433995
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
507.02
ų
Cell a
9.6454
Å
Cell b
9.6454
Å
Cell c
5.4499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(CeTl3)4
Tb
1.00 · 5.9%
Ce
4.00 · 23.5%
Tl
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
-0.0928
eV/atom
Corrected total energy
-58.3415
eV
Raw total energy
-58.3415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
33.5206
Total magnetisation
4.3785
μB

Additional Information

Prototype ID

AB4C12_503_spg1

Decomposition

CeTl3 CeTl TbTl

Computed at

2025-04-13 09:27:21

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: agm099433995).

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 agm099433995
data_agm099433995
_cell_length_a     9.64537
_cell_length_b     9.64537
_cell_length_c     5.44991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.02209
_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 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.75545 0.75545 0.00000 1.00000
  Ce2 Ce 0.24455 0.75545 0.00000 1.00000
  Ce3 Ce 0.75545 0.24455 0.00000 1.00000
  Ce4 Ce 0.24455 0.24455 0.00000 1.00000
  Tl1 Tl 0.00000 0.68995 0.50000 1.00000
  Tl2 Tl 0.50000 0.73305 0.50000 1.00000
  Tl3 Tl 0.00000 0.31005 0.50000 1.00000
  Tl4 Tl 0.50000 0.26695 0.50000 1.00000
  Tl5 Tl 0.68995 0.00000 0.50000 1.00000
  Tl6 Tl 0.31005 0.00000 0.50000 1.00000
  Tl7 Tl 0.73305 0.50000 0.50000 1.00000
  Tl8 Tl 0.26695 0.50000 0.50000 1.00000
  Tl9 Tl 0.00000 0.00000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.00000 1.00000
  Tl11 Tl 0.00000 0.50000 0.00000 1.00000
  Tl12 Tl 0.50000 0.50000 0.00000 1.00000
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