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Tb2Ce(SmBi2)3

Alexandria ALEX

Alex-ID: agm035229002 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ce(SmBi2)3
Alex-ID
agm035229002
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.23
ų
Cell a
10.1574
Å
Cell b
10.1574
Å
Cell c
9.0915
Å
α angle
77.02
°
β angle
102.98
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce(SmBi2)3
Tb
2.00 · 16.7%
Ce
1.00 · 8.3%
Sm
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.8873
eV/atom
Corrected total energy
-63.3023
eV
Raw total energy
-63.3023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
7.1081
Total magnetisation
0.7799
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

CeSm2Bi3 Tb3SmBi4 TbSm3Bi4

Computed at

2025-01-14 10:40:26

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: agm035229002).

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 agm035229002
data_agm035229002
_cell_length_a     10.15742
_cell_length_b     10.15742
_cell_length_c     9.09153
_cell_angle_alpha  77.02236
_cell_angle_beta   102.97764
_cell_angle_gamma  154.13224
_cell_volume       398.23400
_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 0.83215 0.16785 0.16528 1.00000
  Tb2 Tb 0.16785 0.83215 0.83472 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.83352 0.16648 0.66791 1.00000
  Sm3 Sm 0.16648 0.83352 0.33209 1.00000
  Bi1 Bi 0.33299 0.66701 0.41382 1.00000
  Bi2 Bi 0.66738 0.33262 0.08074 1.00000
  Bi3 Bi 0.66701 0.33299 0.58618 1.00000
  Bi4 Bi 0.00156 0.99844 0.75123 1.00000
  Bi5 Bi 0.99844 0.00156 0.24877 1.00000
  Bi6 Bi 0.33262 0.66738 0.91926 1.00000
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