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CePu2NpAs4

Alexandria ALEX

Alex-ID: agm077614524 · Space group: P2/m (#10)

Basic Information

Formula
CePu2NpAs4
Alex-ID
agm077614524
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
203.10
ų
Cell a
7.1995
Å
Cell b
4.1584
Å
Cell c
7.1976
Å
α angle
90.00
°
β angle
109.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2NpAs4
Ce
1.00 · 12.5%
Pu
2.00 · 25.0%
Np
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.0426
eV/atom
Corrected total energy
-74.4774
eV
Raw total energy
-74.4774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
28.5909
Total magnetisation
14.8389
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

PuNpAs2 CePuAs2

Computed at

2025-01-08 23:30:10

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: agm077614524).

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 agm077614524
data_agm077614524
_cell_length_a     7.19945
_cell_length_b     4.15839
_cell_length_c     7.19759
_cell_angle_alpha  90.00000
_cell_angle_beta   109.51934
_cell_angle_gamma  90.00000
_cell_volume       203.09874
_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 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  As1 As 0.74781 0.50000 0.24510 1.00000
  As2 As 0.25219 0.50000 0.75490 1.00000
  As3 As 0.24979 0.00000 0.24575 1.00000
  As4 As 0.75021 0.00000 0.75425 1.00000
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