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Ac3(PrDy)4

Alexandria ALEX

Alex-ID: agm005698489 · Space group: Immm (#71)

Basic Information

Formula
Ac3(PrDy)4
Alex-ID
agm005698489
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
403.90
ų
Cell a
3.6871
Å
Cell b
5.8796
Å
Cell c
18.9488
Å
α angle
81.14
°
β angle
84.40
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(PrDy)4
Ac
3.00 · 27.3%
Pr
4.00 · 36.4%
Dy
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
0.0585
eV/atom
Corrected total energy
-49.2329
eV
Raw total energy
-49.2329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

PrDy5 Ac Pr

Computed at

2023-06-29 22:14:51.899362

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: agm005698489).

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 agm005698489
data_agm005698489
_cell_length_a     3.68707
_cell_length_b     5.87963
_cell_length_c     18.94883
_cell_angle_alpha  81.14116
_cell_angle_beta   84.40316
_cell_angle_gamma  89.98859
_cell_volume       403.90238
_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 0.13753 0.63701 0.72642 1.00000
  Ac2 Ac 0.86249 0.36302 0.27358 1.00000
  Ac3 Ac 0.00001 0.00001 0.00000 1.00000
  Pr1 Pr 0.59177 0.09185 0.81737 1.00000
  Pr2 Pr 0.26530 0.26523 0.46936 1.00000
  Pr3 Pr 0.73472 0.73480 0.53064 1.00000
  Pr4 Pr 0.40825 0.90817 0.18263 1.00000
  Dy1 Dy 0.54625 0.54613 0.90923 1.00000
  Dy2 Dy 0.45378 0.45390 0.09077 1.00000
  Dy3 Dy 0.31750 0.81741 0.36456 1.00000
  Dy4 Dy 0.68253 0.18262 0.63544 1.00000
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