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AcLaDy6

Alexandria ALEX

Alex-ID: agm005778875 · Space group: C2/m (#12)

Basic Information

Formula
AcLaDy6
Alex-ID
agm005778875
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.02
ų
Cell a
6.0394
Å
Cell b
6.0394
Å
Cell c
8.9381
Å
α angle
79.59
°
β angle
79.59
°
γ angle
70.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaDy6
Ac
1.00 · 12.5%
La
1.00 · 12.5%
Dy
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4019
eV/atom
Formation energy
0.3988
eV/atom
Corrected total energy
-33.4679
eV
Raw total energy
-33.4679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
16.4381
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

ABC6_225_spg12

Decomposition

LaDy4 Ac Dy

Computed at

2023-07-24 22:19:53.492383

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: agm005778875).

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 agm005778875
data_agm005778875
_cell_length_a     6.03941
_cell_length_b     6.03941
_cell_length_c     8.93812
_cell_angle_alpha  79.58713
_cell_angle_beta   79.58711
_cell_angle_gamma  70.12317
_cell_volume       299.02341
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.47636 0.95491 0.70280 1.00000
  Dy2 Dy 0.95491 0.47636 0.70280 1.00000
  Dy3 Dy 0.04509 0.52364 0.29720 1.00000
  Dy4 Dy 0.52364 0.04509 0.29720 1.00000
  Dy5 Dy 0.62210 0.62210 0.08089 1.00000
  Dy6 Dy 0.37790 0.37790 0.91911 1.00000
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