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Ce2DyPuAs4

Alexandria ALEX

Alex-ID: agm049136136 · Space group: Imma (#74)

Basic Information

Formula
Ce2DyPuAs4
Alex-ID
agm049136136
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
411.18
ų
Cell a
8.3467
Å
Cell b
8.3467
Å
Cell c
8.3467
Å
α angle
119.94
°
β angle
120.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2DyPuAs4
Ce
4.00 · 25.0%
Dy
2.00 · 12.5%
Pu
2.00 · 12.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.3547
eV/atom
Corrected total energy
-120.4788
eV
Raw total energy
-120.4788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
39.4737
Total magnetisation
13.1984
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeDy2As3 CePuAs2 Ce2PuAs3

Computed at

2025-01-03 23:31:08

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: agm049136136).

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 agm049136136
data_agm049136136
_cell_length_a     8.34675
_cell_length_b     8.34675
_cell_length_c     8.34675
_cell_angle_alpha  119.94378
_cell_angle_beta   120.05721
_cell_angle_gamma  89.99917
_cell_volume       411.18105
_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
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  As1 As 0.75091 0.74825 0.49735 1.00000
  As2 As 0.75091 0.25356 0.00265 1.00000
  As3 As 0.24909 0.74644 0.99735 1.00000
  As4 As 0.24909 0.25175 0.50265 1.00000
  As5 As 0.75104 0.74833 0.00271 1.00000
  As6 As 0.24562 0.74833 0.49729 1.00000
  As7 As 0.75438 0.25167 0.50271 1.00000
  As8 As 0.24896 0.25167 0.99729 1.00000
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