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La6CeDy

Alexandria ALEX

Alex-ID: agm005778968 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
La6CeDy
Alex-ID
agm005778968
Elements
3
Sites
8
Space group
P-31m (#162)
Crystal system
trigonal
Volume
279.13
ų
Cell a
6.8586
Å
Cell b
6.8474
Å
Cell c
6.8559
Å
α angle
90.00
°
β angle
60.10
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6CeDy
La
6.00 · 75.0%
Ce
1.00 · 12.5%
Dy
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
0.1471
eV/atom
Corrected total energy
-38.9251
eV
Raw total energy
-38.9251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
16.0825
Total magnetisation
0.9634
μB

Additional Information

Prototype ID

ABC6_117_spg162

Decomposition

La7Dy La5Dy Ce

Computed at

2023-07-25 01:04:22.502210

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: agm005778968).

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 agm005778968
data_agm005778968
_cell_length_a     6.85857
_cell_length_b     6.84740
_cell_length_c     6.85589
_cell_angle_alpha  90.00183
_cell_angle_beta   60.10389
_cell_angle_gamma  89.98863
_cell_volume       279.13053
_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 0.00185 0.74604 0.56091 1.00000
  La2 La 0.56316 0.74623 0.43639 1.00000
  La3 La 0.43684 0.25377 0.56361 1.00000
  La4 La 0.99815 0.25396 0.43909 1.00000
  La5 La 0.43903 0.74610 0.99770 1.00000
  La6 La 0.56097 0.25390 0.00230 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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