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TbDy2Bi3

Alexandria ALEX

Alex-ID: agm031803112 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TbDy2Bi3
Alex-ID
agm031803112
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
190.43
ų
Cell a
10.0128
Å
Cell b
10.0128
Å
Cell c
10.0128
Å
α angle
154.16
°
β angle
154.16
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2Bi3
Tb
1.00 · 16.7%
Dy
2.00 · 33.3%
Bi
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.8662
eV/atom
Corrected total energy
-30.6796
eV
Raw total energy
-30.6796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
1.0690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_648_spg12

Decomposition

TbDy3Bi4 Tb3DyBi4

Computed at

2025-02-03 08:07:53

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: agm031803112).

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 agm031803112
data_agm031803112
_cell_length_a     10.01275
_cell_length_b     10.01275
_cell_length_c     10.01275
_cell_angle_alpha  154.16028
_cell_angle_beta   154.16028
_cell_angle_gamma  36.86668
_cell_volume       190.43322
_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 0.66659 0.66659 0.00000 1.00000
  Dy2 Dy 0.33341 0.33341 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.83297 0.83297 0.00000 1.00000
  Bi3 Bi 0.16703 0.16703 0.00000 1.00000
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