Navigation

HEAS Data Platform · Materials Science Database

Tb5NdBi6

Alexandria ALEX

Alex-ID: agm032849077 · Space group: C2/m (#12)

Basic Information

Formula
Tb5NdBi6
Alex-ID
agm032849077
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.73
ų
Cell a
10.0828
Å
Cell b
10.0828
Å
Cell c
9.0272
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5NdBi6
Tb
5.00 · 41.7%
Nd
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.8886
eV/atom
Corrected total energy
-61.8826
eV
Raw total energy
-61.8826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
1.6899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Tb2NdBi3 TbBi

Computed at

2025-02-07 10:48:35

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: agm032849077).

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 agm032849077
data_agm032849077
_cell_length_a     10.08282
_cell_length_b     10.08282
_cell_length_c     9.02715
_cell_angle_alpha  77.05665
_cell_angle_beta   102.94335
_cell_angle_gamma  154.12860
_cell_volume       389.73497
_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 0.83443 0.16557 0.66743 1.00000
  Tb3 Tb 0.16557 0.83443 0.33257 1.00000
  Tb4 Tb 0.83262 0.16738 0.16630 1.00000
  Tb5 Tb 0.16738 0.83262 0.83370 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.33107 0.66893 0.41558 1.00000
  Bi2 Bi 0.66649 0.33351 0.08310 1.00000
  Bi3 Bi 0.66893 0.33107 0.58442 1.00000
  Bi4 Bi 0.00073 0.99927 0.75560 1.00000
  Bi5 Bi 0.99927 0.00073 0.24440 1.00000
  Bi6 Bi 0.33351 0.66649 0.91690 1.00000
Get direct link