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Tb2Dy3YBi6

Alexandria ALEX

Alex-ID: agm004602467 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy3YBi6
Alex-ID
agm004602467
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.28
ų
Cell a
4.4826
Å
Cell b
8.9672
Å
Cell c
10.0222
Å
α angle
102.86
°
β angle
102.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy3YBi6
Tb
2.00 · 16.7%
Dy
3.00 · 25.0%
Y
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.8720
eV/atom
Corrected total energy
-63.2890
eV
Raw total energy
-63.2890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
2.0021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tb3YBi4 Dy3YBi4 Tb3DyBi4

Computed at

2022-06-30 23:14:19.549110

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: agm004602467).

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 agm004602467
data_agm004602467
_cell_length_a     4.48258
_cell_length_b     8.96723
_cell_length_c     10.02218
_cell_angle_alpha  102.85972
_cell_angle_beta   102.92251
_cell_angle_gamma  90.00000
_cell_volume       382.27774
_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 0.83349 0.66698 0.66698 1.00000
  Tb2 Tb 0.16651 0.33302 0.33302 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.83326 0.16681 0.66653 1.00000
  Dy3 Dy 0.16674 0.83319 0.33347 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.33322 0.91758 0.66644 1.00000
  Bi2 Bi 0.66647 0.58381 0.33294 1.00000
  Bi3 Bi 0.66678 0.08242 0.33356 1.00000
  Bi4 Bi 0.99963 0.25031 0.99926 1.00000
  Bi5 Bi 0.00037 0.74969 0.00074 1.00000
  Bi6 Bi 0.33353 0.41619 0.66706 1.00000
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