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Ac5La6Dy

Alexandria ALEX

Alex-ID: agm006117917 · Space group: Immm (#71)

Basic Information

Formula
Ac5La6Dy
Alex-ID
agm006117917
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
476.44
ų
Cell a
5.4388
Å
Cell b
10.1240
Å
Cell c
10.1240
Å
α angle
106.76
°
β angle
105.60
°
γ angle
105.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5La6Dy
Ac
5.00 · 41.7%
Dy
1.00 · 8.3%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
0.0297
eV/atom
Corrected total energy
-54.3537
eV
Raw total energy
-54.3537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
25.0782
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

La7Dy La5Dy Ac

Computed at

2023-08-29 19:50:33.373435

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: agm006117917).

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 agm006117917
data_agm006117917
_cell_length_a     5.43883
_cell_length_b     10.12398
_cell_length_c     10.12399
_cell_angle_alpha  106.75534
_cell_angle_beta   105.60392
_cell_angle_gamma  105.60389
_cell_volume       476.44147
_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
  Ac1 Ac 0.50000 0.16230 0.83770 1.00000
  Ac2 Ac 0.00000 0.33314 0.66686 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Ac4 Ac 1.00000 0.66686 0.33314 1.00000
  Ac5 Ac 0.50000 0.83770 0.16230 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  La1 La 0.24686 0.08188 0.41207 1.00000
  La2 La 0.75314 0.58793 0.91812 1.00000
  La3 La 0.74625 0.24608 0.24608 1.00000
  La4 La 0.25375 0.75392 0.75392 1.00000
  La5 La 0.24686 0.41207 0.08188 1.00000
  La6 La 0.75314 0.91812 0.58793 1.00000
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