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La6Dy5Er

Alexandria ALEX

Alex-ID: agm006118037 · Space group: C2/m (#12)

Basic Information

Formula
La6Dy5Er
Alex-ID
agm006118037
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.48
ų
Cell a
6.2086
Å
Cell b
7.4031
Å
Cell c
9.6565
Å
α angle
67.45
°
β angle
87.60
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Dy5Er
Er
1.00 · 8.3%
Dy
5.00 · 41.7%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
0.0246
eV/atom
Corrected total energy
-56.8505
eV
Raw total energy
-56.8505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
18.5590
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB5C6_84_spg12

Decomposition

La5Dy LaDy4 LaEr2

Computed at

2023-08-29 20:55:58.467733

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: agm006118037).

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 agm006118037
data_agm006118037
_cell_length_a     6.20859
_cell_length_b     7.40310
_cell_length_c     9.65653
_cell_angle_alpha  67.44557
_cell_angle_beta   87.59805
_cell_angle_gamma  89.97135
_cell_volume       409.47614
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.66660 0.16677 0.66663 1.00000
  Dy2 Dy 0.33395 0.33322 0.33351 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.66605 0.66678 0.66649 1.00000
  Dy5 Dy 0.33340 0.83323 0.33337 1.00000
  La1 La 0.83385 0.58383 0.33285 1.00000
  La2 La 0.83391 0.08351 0.33293 1.00000
  La3 La 0.50008 0.75042 0.99990 1.00000
  La4 La 0.49992 0.24958 0.00010 1.00000
  La5 La 0.16609 0.91649 0.66707 1.00000
  La6 La 0.16615 0.41617 0.66715 1.00000
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