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HEAS Data Platform · Materials Science Database

Tb8Ni3Bi2

Alexandria ALEX

Alex-ID: agm003355705 · Space group: C2/m (#12)

Basic Information

Formula
Tb8Ni3Bi2
Alex-ID
agm003355705
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.85
ų
Cell a
6.7338
Å
Cell b
7.8126
Å
Cell c
8.9140
Å
α angle
115.99
°
β angle
103.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Ni3Bi2
Tb
8.00 · 61.5%
Ni
3.00 · 23.1%
Bi
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1813
eV/atom
Formation energy
-0.3191
eV/atom
Corrected total energy
-66.3206
eV
Raw total energy
-66.3206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
9.4028
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C8_40_spg12

Decomposition

Tb12Ni6Bi TbNi Tb5Bi3

Computed at

2022-02-08 16:38:35.120784

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: agm003355705).

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 agm003355705
data_agm003355705
_cell_length_a     6.73383
_cell_length_b     7.81262
_cell_length_c     8.91402
_cell_angle_alpha  115.99044
_cell_angle_beta   103.60122
_cell_angle_gamma  90.00000
_cell_volume       406.84825
_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 0.87460 0.58589 0.17178 1.00000
  Tb2 Tb 0.12540 0.41411 0.82822 1.00000
  Tb3 Tb 0.89509 0.09608 0.19216 1.00000
  Tb4 Tb 0.10491 0.90392 0.80784 1.00000
  Tb5 Tb 0.60466 0.65245 0.79822 1.00000
  Tb6 Tb 0.60466 0.14577 0.79822 1.00000
  Tb7 Tb 0.39534 0.85423 0.20178 1.00000
  Tb8 Tb 0.39534 0.34755 0.20178 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 1.00000 0.24862 1.00000 1.00000
  Ni3 Ni 0.00000 0.75138 0.00000 1.00000
  Bi1 Bi 0.32420 0.25409 0.50818 1.00000
  Bi2 Bi 0.67580 0.74591 0.49182 1.00000
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