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Tb2Ce2Bi5

Alexandria ALEX

Alex-ID: agm009808348 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Ce2Bi5
Alex-ID
agm009808348
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.09
ų
Cell a
4.6251
Å
Cell b
6.4769
Å
Cell c
10.4096
Å
α angle
89.52
°
β angle
77.22
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce2Bi5
Tb
2.00 · 22.2%
Ce
2.00 · 22.2%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-0.6698
eV/atom
Corrected total energy
-46.5655
eV
Raw total energy
-46.5655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
14.4777
Total magnetisation
1.8579
μB

Additional Information

Prototype ID

A2B2C5_1923_spg12

Decomposition

Tb2CeBi3 CeBi2

Computed at

2024-03-24 04:18:03.369265

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: agm009808348).

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 agm009808348
data_agm009808348
_cell_length_a     4.62510
_cell_length_b     6.47686
_cell_length_c     10.40964
_cell_angle_alpha  89.51548
_cell_angle_beta   77.21867
_cell_angle_gamma  90.01709
_cell_volume       304.09419
_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 0.19698 0.24466 0.60725 1.00000
  Tb2 Tb 0.80302 0.75534 0.39275 1.00000
  Ce1 Ce 0.58301 0.76220 0.83337 1.00000
  Ce2 Ce 0.41699 0.23780 0.16663 1.00000
  Bi1 Bi 0.41406 0.72690 0.16928 1.00000
  Bi2 Bi 0.58594 0.27310 0.83072 1.00000
  Bi3 Bi 0.19577 0.74565 0.60772 1.00000
  Bi4 Bi 0.80423 0.25435 0.39228 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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