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CeNp2As3

Alexandria ALEX

Alex-ID: agm005654629 · Space group: Immm (#71)

Basic Information

Formula
CeNp2As3
Alex-ID
agm005654629
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
151.38
ų
Cell a
4.1550
Å
Cell b
5.8702
Å
Cell c
7.1729
Å
α angle
114.15
°
β angle
106.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNp2As3
Ce
1.00 · 16.7%
Np
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.9274
eV/atom
Corrected total energy
-51.3285
eV
Raw total energy
-51.3285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
20.4144
Total magnetisation
8.5675
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

NpAs CeAs

Computed at

2023-08-07 04:40:51.312633

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: agm005654629).

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 agm005654629
data_agm005654629
_cell_length_a     4.15504
_cell_length_b     5.87019
_cell_length_c     7.17288
_cell_angle_alpha  114.15418
_cell_angle_beta   106.83611
_cell_angle_gamma  90.00000
_cell_volume       151.37942
_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
  Np1 Np 0.66524 0.16524 0.33049 1.00000
  Np2 Np 0.33476 0.83476 0.66951 1.00000
  As1 As 0.32882 0.32882 0.65765 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.67118 0.67118 0.34235 1.00000
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