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Tb2(CeIn2)3

Alexandria ALEX

Alex-ID: agm003348837 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2(CeIn2)3
Alex-ID
agm003348837
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
387.60
ų
Cell a
5.9206
Å
Cell b
5.9206
Å
Cell c
11.8234
Å
α angle
104.50
°
β angle
104.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(CeIn2)3
Tb
2.00 · 18.2%
Ce
3.00 · 27.3%
In
6.00 · 54.5%

Energy & Stability

Energy above hull
0.5132
eV/atom
Formation energy
0.1158
eV/atom
Corrected total energy
-42.4098
eV
Raw total energy
-42.4098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
26.4129
Total magnetisation
2.6272
μB

Additional Information

Prototype ID

A2B3C6_169_spg139

Decomposition

Tb3In5 CeIn TbIn

Computed at

2022-02-02 17:36:58.002736

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: agm003348837).

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 agm003348837
data_agm003348837
_cell_length_a     5.92058
_cell_length_b     5.92058
_cell_length_c     11.82339
_cell_angle_alpha  104.49974
_cell_angle_beta   104.49974
_cell_angle_gamma  90.00000
_cell_volume       387.59744
_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 0.42528 0.42528 0.85056 1.00000
  Tb2 Tb 0.57472 0.57472 0.14944 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.86010 0.86010 0.72020 1.00000
  Ce3 Ce 0.13990 0.13990 0.27980 1.00000
  In1 In 0.06854 0.56854 0.13708 1.00000
  In2 In 0.56854 0.06854 0.13708 1.00000
  In3 In 0.93146 0.43146 0.86292 1.00000
  In4 In 0.43146 0.93146 0.86292 1.00000
  In5 In 0.71428 0.71428 0.42857 1.00000
  In6 In 0.28572 0.28572 0.57143 1.00000
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