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LaDyBr6

Alexandria ALEX

Alex-ID: agm003763293 · Space group: R-3 (#148)

Basic Information

Formula
LaDyBr6
Alex-ID
agm003763293
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
295.86
ų
Cell a
7.1939
Å
Cell b
7.1932
Å
Cell c
7.8006
Å
α angle
62.52
°
β angle
62.53
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDyBr6
La
1.00 · 12.5%
Dy
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-1.8835
eV/atom
Corrected total energy
-34.6362
eV
Raw total energy
-34.6362
eV

Electronic Structure

Indirect band gap
3.4711
eV
Direct band gap
3.4973
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

DyBr3 LaBr3

Computed at

2022-04-19 22:18:58.382298

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: agm003763293).

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 agm003763293
data_agm003763293
_cell_length_a     7.19394
_cell_length_b     7.19324
_cell_length_c     7.80060
_cell_angle_alpha  62.52457
_cell_angle_beta   62.52638
_cell_angle_gamma  60.00462
_cell_volume       295.85844
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.08340 0.40126 0.75632 1.00000
  Br2 Br 0.75884 0.08351 0.75647 1.00000
  Br3 Br 0.59893 0.24085 0.24376 1.00000
  Br4 Br 0.24116 0.91649 0.24353 1.00000
  Br5 Br 0.91660 0.59874 0.24368 1.00000
  Br6 Br 0.40107 0.75915 0.75624 1.00000
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