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AcLa4Dy

Alexandria ALEX

Alex-ID: agm005750074 · Space group: C2/m (#12)

Basic Information

Formula
AcLa4Dy
Alex-ID
agm005750074
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.18
ų
Cell a
3.5905
Å
Cell b
6.3334
Å
Cell c
12.1712
Å
α angle
119.33
°
β angle
90.00
°
γ angle
106.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa4Dy
Ac
1.00 · 16.7%
La
4.00 · 66.7%
Dy
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
0.1739
eV/atom
Corrected total energy
-27.3784
eV
Raw total energy
-27.3784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0415
eV
DOS at Fermi level
11.6126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1192_spg12

Decomposition

La5Dy LaDy4 Ac

Computed at

2023-07-28 17:48:04.407656

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: agm005750074).

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 agm005750074
data_agm005750074
_cell_length_a     3.59048
_cell_length_b     6.33337
_cell_length_c     12.17120
_cell_angle_alpha  119.33165
_cell_angle_beta   90.00000
_cell_angle_gamma  106.46664
_cell_volume       228.17849
_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 0.00000 0.00000 1.00000
  La1 La 0.15028 0.30055 0.83463 1.00000
  La2 La 0.84972 0.69945 0.16537 1.00000
  La3 La 0.65952 0.31903 0.34982 1.00000
  La4 La 0.34048 0.68097 0.65018 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
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