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Ce2PuNpAs4

Alexandria ALEX

Alex-ID: agm017252349 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2PuNpAs4
Alex-ID
agm017252349
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.86
ų
Cell a
7.2358
Å
Cell b
7.2358
Å
Cell c
7.2358
Å
α angle
131.87
°
β angle
131.87
°
γ angle
70.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PuNpAs4
Ce
2.00 · 25.0%
Pu
1.00 · 12.5%
Np
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-1.1329
eV/atom
Corrected total energy
-66.8014
eV
Raw total energy
-66.8014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
26.2476
Total magnetisation
10.4894
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Ce4Pu3NpAs8 Ce3Pu(NpAs3)2

Computed at

2025-01-22 05:59:37

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: agm017252349).

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 agm017252349
data_agm017252349
_cell_length_a     7.23580
_cell_length_b     7.23580
_cell_length_c     7.23580
_cell_angle_alpha  131.86963
_cell_angle_beta   131.86963
_cell_angle_gamma  70.43501
_cell_volume       205.85781
_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 0.75000 0.25000 0.50000 1.00000
  Ce2 Ce 0.25000 0.75000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.24847 0.24847 0.00000 1.00000
  As4 As 0.75153 0.75153 0.00000 1.00000
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