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Tb5Er3Bi8

Alexandria ALEX

Alex-ID: agm005722366 · Space group: R-3m (#166)

Basic Information

Formula
Tb5Er3Bi8
Alex-ID
agm005722366
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
506.25
ų
Cell a
8.9459
Å
Cell b
8.9459
Å
Cell c
8.9459
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Er3Bi8
Tb
5.00 · 31.3%
Er
3.00 · 18.8%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.8525
eV/atom
Corrected total energy
-81.5375
eV
Raw total energy
-81.5375
eV

Electronic Structure

Indirect band gap
0.0008
eV
Direct band gap
0.0008
eV
DOS at Fermi level
3.1073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

TbEr3Bi4 Tb3ErBi4

Computed at

2023-07-03 13:41:26.625057

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: agm005722366).

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 agm005722366
data_agm005722366
_cell_length_a     8.94587
_cell_length_b     8.94587
_cell_length_c     8.94587
_cell_angle_alpha  60.00147
_cell_angle_beta   60.00147
_cell_angle_gamma  60.00147
_cell_volume       506.25329
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.50000 1.00000
  Tb5 Tb 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.75000 0.24778 0.75000 1.00000
  Bi2 Bi 0.75000 0.75000 0.24778 1.00000
  Bi3 Bi 0.24778 0.75000 0.75000 1.00000
  Bi4 Bi 0.24888 0.24888 0.24888 1.00000
  Bi5 Bi 0.25000 0.75222 0.25000 1.00000
  Bi6 Bi 0.25000 0.25000 0.75222 1.00000
  Bi7 Bi 0.75222 0.25000 0.25000 1.00000
  Bi8 Bi 0.75112 0.75112 0.75112 1.00000
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