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La3(DySe2)4

Alexandria ALEX

Alex-ID: agm046904589 · Space group: R-3m (#166)

Basic Information

Formula
La3(DySe2)4
Alex-ID
agm046904589
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
411.87
ų
Cell a
8.4221
Å
Cell b
8.4221
Å
Cell c
8.4221
Å
α angle
58.90
°
β angle
58.90
°
γ angle
58.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(DySe2)4
La
3.00 · 20.0%
Dy
4.00 · 26.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.9123
eV/atom
Corrected total energy
-89.8060
eV
Raw total energy
-89.8060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_170_spg166

Decomposition

Dy5Se6 La6DySe8 LaSe

Computed at

2025-02-12 23:10:39

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: agm046904589).

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 agm046904589
data_agm046904589
_cell_length_a     8.42215
_cell_length_b     8.42215
_cell_length_c     8.42215
_cell_angle_alpha  58.90436
_cell_angle_beta   58.90436
_cell_angle_gamma  58.90436
_cell_volume       411.86528
_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 0.50000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.25602 0.25602 0.25602 1.00000
  Se2 Se 0.74398 0.74398 0.74398 1.00000
  Se3 Se 0.75270 0.75270 0.25937 1.00000
  Se4 Se 0.24730 0.24730 0.74063 1.00000
  Se5 Se 0.25937 0.75270 0.75270 1.00000
  Se6 Se 0.74063 0.24730 0.24730 1.00000
  Se7 Se 0.75270 0.25937 0.75270 1.00000
  Se8 Se 0.24730 0.74063 0.24730 1.00000
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