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La5CeDy6

Alexandria ALEX

Alex-ID: agm015505046 · Space group: P-31m (#162)

Basic Information

Formula
La5CeDy6
Alex-ID
agm015505046
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
400.70
ų
Cell a
6.3132
Å
Cell b
6.3132
Å
Cell c
11.6086
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5CeDy6
La
5.00 · 41.7%
Ce
1.00 · 8.3%
Dy
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-58.0085
eV
Raw total energy
-58.0085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7596
Total magnetisation
0.9750
μB

Additional Information

Prototype ID

AB5C6_76_spg65

Decomposition

La5Dy Ce LaDy4

Computed at

2024-12-19 05:53:05

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: agm015505046).

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 agm015505046
data_agm015505046
_cell_length_a     6.31323
_cell_length_b     6.31323
_cell_length_c     11.60862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       400.69537
_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 0.33333 0.66667 0.50000 1.00000
  La2 La 0.66667 0.33333 0.00000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.33333 0.66667 0.00000 1.00000
  La5 La 0.66667 0.33333 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.32927 0.32927 0.24770 1.00000
  Dy2 Dy 0.00000 0.32927 0.75230 1.00000
  Dy3 Dy 0.32927 0.00000 0.75230 1.00000
  Dy4 Dy 0.67073 0.00000 0.24770 1.00000
  Dy5 Dy 0.00000 0.67073 0.24770 1.00000
  Dy6 Dy 0.67073 0.67073 0.75230 1.00000
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