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CeDy2PuAs4

Alexandria ALEX

Alex-ID: agm017193501 · Space group: I-4m2 (#119)

Basic Information

Formula
CeDy2PuAs4
Alex-ID
agm017193501
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
201.66
ų
Cell a
7.1865
Å
Cell b
7.1865
Å
Cell c
7.1865
Å
α angle
131.87
°
β angle
131.87
°
γ angle
70.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2PuAs4
Ce
1.00 · 12.5%
Dy
2.00 · 25.0%
Pu
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.3773
eV/atom
Corrected total energy
-59.0899
eV
Raw total energy
-59.0899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
15.7701
Total magnetisation
5.7341
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

CeDy5As6 CePu2As3 CePuAs2

Computed at

2025-06-30 18:23:42

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: agm017193501).

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 agm017193501
data_agm017193501
_cell_length_a     7.18649
_cell_length_b     7.18649
_cell_length_c     7.18649
_cell_angle_alpha  131.87227
_cell_angle_beta   131.87227
_cell_angle_gamma  70.43084
_cell_volume       201.66261
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.75000 0.25000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.25000 0.75000 0.50000 1.00000
  As1 As 0.49970 0.99970 0.50000 1.00000
  As2 As 0.00030 0.50030 0.50000 1.00000
  As3 As 0.25047 0.25047 0.00000 1.00000
  As4 As 0.74953 0.74953 0.00000 1.00000
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