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La2TbDyBi4

Alexandria ALEX

Alex-ID: agm035409223 · Space group: Imma (#74)

Basic Information

Formula
La2TbDyBi4
Alex-ID
agm035409223
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
549.34
ų
Cell a
9.1935
Å
Cell b
9.1935
Å
Cell c
9.1935
Å
α angle
120.03
°
β angle
120.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbDyBi4
La
4.00 · 25.0%
Tb
2.00 · 12.5%
Dy
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.9597
eV/atom
Corrected total energy
-84.5843
eV
Raw total energy
-84.5843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.7128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

TbDy3Bi4 Tb3DyBi4 LaBi

Computed at

2025-01-04 11:02:13

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: agm035409223).

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 agm035409223
data_agm035409223
_cell_length_a     9.19349
_cell_length_b     9.19349
_cell_length_c     9.19349
_cell_angle_alpha  120.03101
_cell_angle_beta   119.99602
_cell_angle_gamma  89.97659
_cell_volume       549.33514
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.75426 0.76202 0.50776 1.00000
  Bi2 Bi 0.75426 0.24650 0.99224 1.00000
  Bi3 Bi 0.24574 0.75350 0.00776 1.00000
  Bi4 Bi 0.24574 0.23798 0.49224 1.00000
  Bi5 Bi 0.23746 0.24608 0.99138 1.00000
  Bi6 Bi 0.75471 0.24608 0.50862 1.00000
  Bi7 Bi 0.24529 0.75392 0.49138 1.00000
  Bi8 Bi 0.76254 0.75392 0.00862 1.00000
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