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Tb4ReBi

Alexandria ALEX

Alex-ID: agm013449869 · Space group: C2/c (#15)

Basic Information

Formula
Tb4ReBi
Alex-ID
agm013449869
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
350.75
ų
Cell a
8.1521
Å
Cell b
8.1521
Å
Cell c
6.1964
Å
α angle
78.12
°
β angle
101.88
°
γ angle
66.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4ReBi
Tb
8.00 · 66.7%
Re
2.00 · 16.7%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.3289
eV/atom
Corrected total energy
-73.6632
eV
Raw total energy
-73.6632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
11.2909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_850_spg2

Decomposition

Tb5Bi3 TbRe2 Tb

Computed at

2025-01-03 19:10:19

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: agm013449869).

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 agm013449869
data_agm013449869
_cell_length_a     8.15205
_cell_length_b     8.15205
_cell_length_c     6.19637
_cell_angle_alpha  78.11846
_cell_angle_beta   101.88154
_cell_angle_gamma  66.72191
_cell_volume       350.75284
_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 0.65307 0.20459 0.85392 1.00000
  Tb2 Tb 0.94189 0.72392 0.06252 1.00000
  Tb3 Tb 0.20459 0.65307 0.64608 1.00000
  Tb4 Tb 0.72392 0.94189 0.43748 1.00000
  Tb5 Tb 0.27608 0.05811 0.56252 1.00000
  Tb6 Tb 0.79541 0.34693 0.35392 1.00000
  Tb7 Tb 0.05811 0.27608 0.93748 1.00000
  Tb8 Tb 0.34693 0.79541 0.14608 1.00000
  Re1 Re 0.00100 0.00100 0.25000 1.00000
  Re2 Re 0.99900 0.99900 0.75000 1.00000
  Bi1 Bi 0.62745 0.62745 0.75000 1.00000
  Bi2 Bi 0.37255 0.37255 0.25000 1.00000
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