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AcLa4PrDy2

Alexandria ALEX

Alex-ID: agm004771372 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcLa4PrDy2
Alex-ID
agm004771372
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.63
ų
Cell a
5.2611
Å
Cell b
6.4377
Å
Cell c
9.8550
Å
α angle
89.57
°
β angle
74.52
°
γ angle
65.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa4PrDy2
Ac
1.00 · 12.5%
La
4.00 · 50.0%
Pr
1.00 · 12.5%
Dy
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
0.0296
eV/atom
Corrected total energy
-37.5729
eV
Raw total energy
-37.5729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
14.2818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_445_spg12

Decomposition

La2Pr La5Pr LaDy4 Ac

Computed at

2022-07-16 18:14:09.186644

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: agm004771372).

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 agm004771372
data_agm004771372
_cell_length_a     5.26113
_cell_length_b     6.43766
_cell_length_c     9.85500
_cell_angle_alpha  89.56757
_cell_angle_beta   74.51852
_cell_angle_gamma  65.88174
_cell_volume       291.62858
_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 0.50000 0.50000 1.00000
  La1 La 0.12376 0.12382 0.62866 1.00000
  La2 La 0.37423 0.37487 0.87666 1.00000
  La3 La 0.87624 0.87618 0.37134 1.00000
  La4 La 0.62577 0.62513 0.12334 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.74564 0.75470 0.75402 1.00000
  Dy2 Dy 0.25436 0.24530 0.24598 1.00000
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