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TbDy2TmBi5

Alexandria ALEX

Alex-ID: agm005175443 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbDy2TmBi5
Alex-ID
agm005175443
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
340.78
ų
Cell a
5.3534
Å
Cell b
5.3534
Å
Cell c
11.8910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2TmBi5
Tb
1.00 · 11.1%
Dy
2.00 · 22.2%
Tm
1.00 · 11.1%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.7576
eV/atom
Formation energy
0.0025
eV/atom
Corrected total energy
-37.6937
eV
Raw total energy
-37.6937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

TbDy3Bi4 DyTm3Bi4 Tb3DyBi4 Bi

Computed at

2023-01-19 13:51:11.645157

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: agm005175443).

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 agm005175443
data_agm005175443
_cell_length_a     5.35337
_cell_length_b     5.35337
_cell_length_c     11.89100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.77887
_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
  Dy1 Dy 0.50000 0.50000 0.26634 1.00000
  Dy2 Dy 0.50000 0.50000 0.73366 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.00000 0.00000 0.75285 1.00000
  Bi4 Bi 0.00000 0.00000 0.24715 1.00000
  Bi5 Bi 0.50000 0.50000 0.00000 1.00000
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