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La4Dy3ThBi8

Alexandria ALEX

Alex-ID: agm044010808 · Space group: R-3m (#166)

Basic Information

Formula
La4Dy3ThBi8
Alex-ID
agm044010808
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
553.47
ų
Cell a
9.2191
Å
Cell b
9.2191
Å
Cell c
9.2191
Å
α angle
59.95
°
β angle
59.95
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Dy3ThBi8
La
4.00 · 25.0%
Dy
3.00 · 18.8%
Th
1.00 · 6.3%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.9290
eV/atom
Corrected total energy
-86.8554
eV
Raw total energy
-86.8554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

La5ThBi6 Dy5ThBi6 DyBi

Computed at

2024-11-15 04:30:59.210676

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: agm044010808).

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 agm044010808
data_agm044010808
_cell_length_a     9.21907
_cell_length_b     9.21907
_cell_length_c     9.21907
_cell_angle_alpha  59.95375
_cell_angle_beta   59.95375
_cell_angle_gamma  59.95375
_cell_volume       553.46590
_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 0.50000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.24809 0.74316 0.24809 1.00000
  Bi2 Bi 0.74316 0.24809 0.24809 1.00000
  Bi3 Bi 0.25421 0.25421 0.25421 1.00000
  Bi4 Bi 0.24809 0.24809 0.74316 1.00000
  Bi5 Bi 0.75191 0.75191 0.25684 1.00000
  Bi6 Bi 0.74579 0.74579 0.74579 1.00000
  Bi7 Bi 0.25684 0.75191 0.75191 1.00000
  Bi8 Bi 0.75191 0.25684 0.75191 1.00000
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