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Ce2Tm3Bi5

Alexandria ALEX

Alex-ID: agm040425041 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Tm3Bi5
Alex-ID
agm040425041
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
322.32
ų
Cell a
18.4913
Å
Cell b
18.4913
Å
Cell c
18.4913
Å
α angle
14.01
°
β angle
14.01
°
γ angle
14.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tm3Bi5
Ce
2.00 · 20.0%
Tm
3.00 · 30.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.7832
eV/atom
Corrected total energy
-52.5186
eV
Raw total energy
-52.5186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
13.2847
Total magnetisation
1.6101
μB

Additional Information

Prototype ID

A2B3C5_434_spg12

Decomposition

CeTmBi2 TmBi

Computed at

2025-01-14 11:12:58

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: agm040425041).

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 agm040425041
data_agm040425041
_cell_length_a     18.49131
_cell_length_b     18.49131
_cell_length_c     18.49131
_cell_angle_alpha  14.00570
_cell_angle_beta   14.00570
_cell_angle_gamma  14.00570
_cell_volume       322.31984
_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 0.09942 0.09942 0.09942 1.00000
  Ce2 Ce 0.90058 0.90058 0.90058 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.69864 0.69864 0.69864 1.00000
  Tm3 Tm 0.30136 0.30136 0.30136 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.19891 0.19891 0.19891 1.00000
  Bi3 Bi 0.80109 0.80109 0.80109 1.00000
  Bi4 Bi 0.39784 0.39784 0.39784 1.00000
  Bi5 Bi 0.60216 0.60216 0.60216 1.00000
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