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Ac2Dy2Cd3

Alexandria ALEX

Alex-ID: agm012013716 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2Dy2Cd3
Alex-ID
agm012013716
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.40
ų
Cell a
14.9316
Å
Cell b
14.9316
Å
Cell c
14.9316
Å
α angle
165.16
°
β angle
165.16
°
γ angle
21.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Dy2Cd3
Ac
2.00 · 28.6%
Dy
2.00 · 28.6%
Cd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.2282
eV/atom
Corrected total energy
-21.7924
eV
Raw total energy
-21.7924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
8.5316
Total magnetisation
0.5475
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

DyCd Ac AcCd

Computed at

2025-06-08 16:47:09

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: agm012013716).

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 agm012013716
data_agm012013716
_cell_length_a     14.93161
_cell_length_b     14.93161
_cell_length_c     14.93161
_cell_angle_alpha  165.15824
_cell_angle_beta   165.15824
_cell_angle_gamma  21.04895
_cell_volume       218.39730
_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 0.42438 0.42438 1.00000 1.00000
  Ac2 Ac 0.57562 0.57562 0.00000 1.00000
  Dy1 Dy 0.28828 0.28828 1.00000 1.00000
  Dy2 Dy 0.71172 0.71172 0.00000 1.00000
  Cd1 Cd 0.15534 0.15534 1.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.84466 0.84466 0.00000 1.00000
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