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Tb3Dy2Bi5

Alexandria ALEX

Alex-ID: agm040168637 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Dy2Bi5
Alex-ID
agm040168637
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.41
ų
Cell a
7.7643
Å
Cell b
7.7643
Å
Cell c
10.9821
Å
α angle
61.84
°
β angle
118.16
°
γ angle
146.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy2Bi5
Tb
3.00 · 30.0%
Dy
2.00 · 20.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.8704
eV/atom
Corrected total energy
-51.2130
eV
Raw total energy
-51.2130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0617
eV
DOS at Fermi level
1.6962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_199_spg12

Decomposition

TbDy3Bi4 Tb3DyBi4

Computed at

2025-01-22 01:53:17

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: agm040168637).

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 agm040168637
data_agm040168637
_cell_length_a     7.76431
_cell_length_b     7.76431
_cell_length_c     10.98206
_cell_angle_alpha  61.83717
_cell_angle_beta   118.16283
_cell_angle_gamma  146.44183
_cell_volume       318.41081
_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 0.50000 1.00000
  Tb2 Tb 0.59992 0.40008 0.89940 1.00000
  Tb3 Tb 0.40008 0.59992 0.10060 1.00000
  Dy1 Dy 0.80035 0.19965 0.70029 1.00000
  Dy2 Dy 0.19965 0.80035 0.29971 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.60079 0.39921 0.40051 1.00000
  Bi3 Bi 0.39921 0.60079 0.59949 1.00000
  Bi4 Bi 0.20055 0.79945 0.79974 1.00000
  Bi5 Bi 0.79945 0.20055 0.20026 1.00000
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