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CeTm4Bi5

Alexandria ALEX

Alex-ID: agm014713504 · Space group: C2/m (#12)

Basic Information

Formula
CeTm4Bi5
Alex-ID
agm014713504
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.15
ų
Cell a
7.7262
Å
Cell b
7.7262
Å
Cell c
10.9329
Å
α angle
61.92
°
β angle
118.08
°
γ angle
146.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTm4Bi5
Ce
1.00 · 10.0%
Tm
4.00 · 40.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.7827
eV/atom
Corrected total energy
-51.0514
eV
Raw total energy
-51.0514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
6.6911
Total magnetisation
0.7513
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

CeTmBi2 TmBi

Computed at

2024-12-08 05:41:24

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: agm014713504).

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 agm014713504
data_agm014713504
_cell_length_a     7.72615
_cell_length_b     7.72615
_cell_length_c     10.93295
_cell_angle_alpha  61.92453
_cell_angle_beta   118.07547
_cell_angle_gamma  146.31870
_cell_volume       315.14964
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.40264 0.59736 0.60127 1.00000
  Tm2 Tm 0.79871 0.20129 0.20464 1.00000
  Tm3 Tm 0.20129 0.79871 0.79536 1.00000
  Tm4 Tm 0.59736 0.40264 0.39873 1.00000
  Bi1 Bi 0.79801 0.20199 0.69359 1.00000
  Bi2 Bi 0.20199 0.79801 0.30641 1.00000
  Bi3 Bi 0.60468 0.39532 0.89784 1.00000
  Bi4 Bi 0.00000 0.00000 0.50000 1.00000
  Bi5 Bi 0.39532 0.60468 0.10216 1.00000
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