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CeNp4Pa3As8

Alexandria ALEX

Alex-ID: agm045260100 · Space group: R-3m (#166)

Basic Information

Formula
CeNp4Pa3As8
Alex-ID
agm045260100
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
396.29
ų
Cell a
8.2050
Å
Cell b
8.2050
Å
Cell c
8.2050
Å
α angle
60.65
°
β angle
60.65
°
γ angle
60.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNp4Pa3As8
Ce
1.00 · 6.3%
Np
4.00 · 25.0%
Pa
3.00 · 18.8%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.9244
eV/atom
Corrected total energy
-138.1797
eV
Raw total energy
-138.1797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.4779
Total magnetisation
18.7329
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeNp3(PaAs3)2 NpPaAs2

Computed at

2024-12-15 17:19:03

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: agm045260100).

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 agm045260100
data_agm045260100
_cell_length_a     8.20503
_cell_length_b     8.20503
_cell_length_c     8.20503
_cell_angle_alpha  60.64647
_cell_angle_beta   60.64647
_cell_angle_gamma  60.64647
_cell_volume       396.29449
_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
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.50000 0.00000 0.00000 1.00000
  Np4 Np 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.50000 0.50000 1.00000
  Pa2 Pa 0.50000 0.00000 0.50000 1.00000
  Pa3 Pa 0.50000 0.50000 0.00000 1.00000
  As1 As 0.74780 0.25373 0.74780 1.00000
  As2 As 0.25373 0.74780 0.74780 1.00000
  As3 As 0.74949 0.74949 0.74949 1.00000
  As4 As 0.74780 0.74780 0.25373 1.00000
  As5 As 0.25220 0.25220 0.74627 1.00000
  As6 As 0.25051 0.25051 0.25051 1.00000
  As7 As 0.74627 0.25220 0.25220 1.00000
  As8 As 0.25220 0.74627 0.25220 1.00000
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