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Ac2La2Dy

Alexandria ALEX

Alex-ID: agm003406468 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2La2Dy
Alex-ID
agm003406468
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.35
ų
Cell a
4.9825
Å
Cell b
4.9825
Å
Cell c
9.1022
Å
α angle
105.88
°
β angle
105.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La2Dy
Ac
2.00 · 40.0%
La
2.00 · 40.0%
Dy
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4307
eV/atom
Formation energy
0.4288
eV/atom
Corrected total energy
-20.5313
eV
Raw total energy
-20.5313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

La5Dy LaDy4 Ac

Computed at

2022-02-10 23:52:19.995484

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: agm003406468).

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 agm003406468
data_agm003406468
_cell_length_a     4.98250
_cell_length_b     4.98250
_cell_length_c     9.10221
_cell_angle_alpha  105.88440
_cell_angle_beta   105.88440
_cell_angle_gamma  90.00000
_cell_volume       208.35188
_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 0.75000 0.25000 0.50000 1.00000
  Ac2 Ac 0.25000 0.75000 0.50000 1.00000
  La1 La 0.40979 0.40979 0.81959 1.00000
  La2 La 0.59021 0.59021 0.18041 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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