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Tb(CeI3)2

Alexandria ALEX

Alex-ID: agm005758283 · Space group: C2/m (#12)

Basic Information

Formula
Tb(CeI3)2
Alex-ID
agm005758283
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.39
ų
Cell a
4.2024
Å
Cell b
9.0310
Å
Cell c
11.5805
Å
α angle
115.17
°
β angle
90.00
°
γ angle
103.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(CeI3)2
Tb
1.00 · 11.1%
Ce
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-1.2324
eV/atom
Corrected total energy
-36.8922
eV
Raw total energy
-36.8922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
15.0213
Total magnetisation
3.9809
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

CeI2 Ce TbI3

Computed at

2023-07-07 11:52:19.486457

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: agm005758283).

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 agm005758283
data_agm005758283
_cell_length_a     4.20239
_cell_length_b     9.03101
_cell_length_c     11.58047
_cell_angle_alpha  115.17365
_cell_angle_beta   90.00000
_cell_angle_gamma  103.45399
_cell_volume       384.38866
_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 1.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.67759 0.35522 0.84986 1.00000
  Ce2 Ce 0.32238 0.64481 0.15014 1.00000
  I1 I 0.32179 0.64360 0.87321 1.00000
  I2 I 0.67819 0.35641 0.12678 1.00000
  I3 I 0.97705 0.95412 0.22011 1.00000
  I4 I 0.64005 0.28010 0.54718 1.00000
  I5 I 0.02294 0.04589 0.77989 1.00000
  I6 I 0.35995 0.71990 0.45282 1.00000
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