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La(Dy2Er)6

Alexandria ALEX

Alex-ID: agm006102496 · Space group: R-3m (#166)

Basic Information

Formula
La(Dy2Er)6
Alex-ID
agm006102496
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
651.08
ų
Cell a
9.2682
Å
Cell b
9.2682
Å
Cell c
9.2682
Å
α angle
107.64
°
β angle
107.64
°
γ angle
107.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Dy2Er)6
La
1.00 · 5.3%
Dy
12.00 · 63.2%
Er
6.00 · 31.6%

Energy & Stability

Energy above hull
0.4301
eV/atom
Formation energy
0.4260
eV/atom
Corrected total energy
-79.4556
eV
Raw total energy
-79.4556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

Dy5Er4 Dy7Er2 LaDy4

Computed at

2023-08-26 00:04:07.714070

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: agm006102496).

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 agm006102496
data_agm006102496
_cell_length_a     9.26819
_cell_length_b     9.26820
_cell_length_c     9.26819
_cell_angle_alpha  107.64117
_cell_angle_beta   107.64117
_cell_angle_gamma  107.64118
_cell_volume       651.08222
_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 0.00000 1.00000
  Dy1 Dy 0.88897 0.11103 0.50000 1.00000
  Dy2 Dy 0.37343 0.15500 0.37343 1.00000
  Dy3 Dy 0.37343 0.37343 0.15500 1.00000
  Dy4 Dy 0.84500 0.62657 0.62657 1.00000
  Dy5 Dy 0.62657 0.62657 0.84500 1.00000
  Dy6 Dy 0.62657 0.84500 0.62657 1.00000
  Dy7 Dy 0.50000 0.88897 0.11103 1.00000
  Dy8 Dy 0.11103 0.50000 0.88897 1.00000
  Dy9 Dy 0.11103 0.88897 0.50000 1.00000
  Dy10 Dy 0.50000 0.11103 0.88897 1.00000
  Dy11 Dy 0.88897 0.50000 0.11103 1.00000
  Dy12 Dy 0.15500 0.37343 0.37343 1.00000
  Er1 Er 0.68949 0.26431 0.68949 1.00000
  Er2 Er 0.68949 0.68949 0.26431 1.00000
  Er3 Er 0.26431 0.68949 0.68949 1.00000
  Er4 Er 0.31051 0.31051 0.73569 1.00000
  Er5 Er 0.31051 0.73569 0.31051 1.00000
  Er6 Er 0.73569 0.31051 0.31051 1.00000
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