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LaDy(ThBi2)2

Alexandria ALEX

Alex-ID: agm017346794 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LaDy(ThBi2)2
Alex-ID
agm017346794
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
274.50
ų
Cell a
7.9522
Å
Cell b
7.9522
Å
Cell c
7.9522
Å
α angle
131.71
°
β angle
131.71
°
γ angle
70.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy(ThBi2)2
La
1.00 · 12.5%
Dy
1.00 · 12.5%
Th
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.7601
eV/atom
Corrected total energy
-45.9809
eV
Raw total energy
-45.9809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
4.4244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

LaTh2Bi3 La2ThBi3 Dy3ThBi4

Computed at

2025-07-01 23:54:59

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: agm017346794).

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 agm017346794
data_agm017346794
_cell_length_a     7.95218
_cell_length_b     7.95218
_cell_length_c     7.95218
_cell_angle_alpha  131.71443
_cell_angle_beta   131.71443
_cell_angle_gamma  70.68044
_cell_volume       274.49747
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.75000 0.25000 0.50000 1.00000
  Th2 Th 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Bi3 Bi 0.25503 0.25503 0.00000 1.00000
  Bi4 Bi 0.74497 0.74497 1.00000 1.00000
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