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CeDyPuThAs4

Alexandria ALEX

Alex-ID: agm114458317 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CeDyPuThAs4
Alex-ID
agm114458317
Elements
5
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
208.05
ų
Cell a
7.2731
Å
Cell b
4.1997
Å
Cell c
7.2294
Å
α angle
90.00
°
β angle
109.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDyPuThAs4
Ce
1.00 · 12.5%
Dy
1.00 · 12.5%
Pu
1.00 · 12.5%
Th
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.3643
eV/atom
Corrected total energy
-61.8044
eV
Raw total energy
-61.8044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
15.7459
Total magnetisation
6.0906
μB

Additional Information

Prototype ID

ABCDE4_70_spg10

Decomposition

Ce2PuThAs4 CePu3(ThAs3)2 Dy5ThAs6

Computed at

2025-06-30 14:15:07

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: agm114458317).

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 agm114458317
data_agm114458317
_cell_length_a     7.27305
_cell_length_b     4.19967
_cell_length_c     7.22938
_cell_angle_alpha  90.00000
_cell_angle_beta   109.57963
_cell_angle_gamma  90.00000
_cell_volume       208.04873
_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 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  As1 As 0.74856 0.00000 0.74502 1.00000
  As2 As 0.25144 0.00000 0.25498 1.00000
  As3 As 0.75271 0.50000 0.25651 1.00000
  As4 As 0.24729 0.50000 0.74349 1.00000
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