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Ac3La5Dy3

Alexandria ALEX

Alex-ID: agm005685669 · Space group: P-62m (#189)

Basic Information

Formula
Ac3La5Dy3
Alex-ID
agm005685669
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
490.65
ų
Cell a
6.1659
Å
Cell b
9.5856
Å
Cell c
9.5856
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3La5Dy3
Ac
3.00 · 27.3%
La
5.00 · 45.5%
Dy
3.00 · 27.3%

Energy & Stability

Energy above hull
0.6491
eV/atom
Formation energy
0.6467
eV/atom
Corrected total energy
-43.6600
eV
Raw total energy
-43.6600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_66_spg189

Decomposition

La5Dy LaDy4 Ac

Computed at

2023-06-23 01:09:32.951916

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: agm005685669).

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 agm005685669
data_agm005685669
_cell_length_a     6.16592
_cell_length_b     9.58561
_cell_length_c     9.58561
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00006
_cell_angle_gamma  90.00004
_cell_volume       490.64604
_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 0.65199 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.65199 1.00000
  Ac3 Ac 1.00000 0.34801 0.34801 1.00000
  La1 La 0.50000 0.66667 0.33333 1.00000
  La2 La 0.50000 0.33333 0.66667 1.00000
  La3 La 0.50000 0.39007 0.00000 1.00000
  La4 La 0.50000 0.60993 0.60993 1.00000
  La5 La 0.50000 0.00000 0.39007 1.00000
  Dy1 Dy 0.50000 0.78265 1.00000 1.00000
  Dy2 Dy 0.50000 0.21735 0.21735 1.00000
  Dy3 Dy 0.50000 1.00000 0.78265 1.00000
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