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Tb(HoBi)5

Alexandria ALEX

Alex-ID: agm003674441 · Space group: C2/m (#12)

Basic Information

Formula
Tb(HoBi)5
Alex-ID
agm003674441
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.86
ų
Cell a
6.2516
Å
Cell b
7.6104
Å
Cell c
8.8164
Å
α angle
106.74
°
β angle
90.00
°
γ angle
114.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(HoBi)5
Tb
1.00 · 9.1%
Ho
5.00 · 45.5%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-0.6452
eV/atom
Corrected total energy
-54.0266
eV
Raw total energy
-54.0266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

TbHo3Bi4 Ho5Bi3 Tb3HoBi4

Computed at

2022-04-09 18:04:46.148998

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: agm003674441).

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 agm003674441
data_agm003674441
_cell_length_a     6.25158
_cell_length_b     7.61036
_cell_length_c     8.81641
_cell_angle_alpha  106.74001
_cell_angle_beta   90.00000
_cell_angle_gamma  114.25059
_cell_volume       362.85840
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.66339 0.32677 0.33597 1.00000
  Ho2 Ho 0.66366 0.32732 0.82813 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.33634 0.67268 0.17187 1.00000
  Ho5 Ho 0.33661 0.67323 0.66403 1.00000
  Bi1 Bi 0.82966 0.65931 0.16835 1.00000
  Bi2 Bi 0.83273 0.66546 0.66339 1.00000
  Bi3 Bi 0.50000 0.00000 0.00000 1.00000
  Bi4 Bi 0.16727 0.33454 0.33661 1.00000
  Bi5 Bi 0.17034 0.34069 0.83165 1.00000
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