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Ce2Np5

Alexandria ALEX

Alex-ID: agm007809957 · Space group: P-1 (#2)

Basic Information

Formula
Ce2Np5
Alex-ID
agm007809957
Elements
2
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
156.14
ų
Cell a
3.4431
Å
Cell b
3.4921
Å
Cell c
14.1057
Å
α angle
72.35
°
β angle
81.52
°
γ angle
75.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Np5
Ce
2.00 · 28.6%
Np
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1902
eV/atom
Formation energy
0.1902
eV/atom
Corrected total energy
-75.2403
eV
Raw total energy
-75.2403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5598
Total magnetisation
2.1410
μB

Additional Information

Prototype ID

A2B5_232_spg166

Decomposition

Np Ce

Computed at

2024-03-03 16:54:14.875525

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: agm007809957).

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 agm007809957
data_agm007809957
_cell_length_a     3.44306
_cell_length_b     3.49206
_cell_length_c     14.10567
_cell_angle_alpha  72.34963
_cell_angle_beta   81.51591
_cell_angle_gamma  75.72215
_cell_volume       156.13519
_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 0.83212 0.77874 0.40809 1.00000
  Ce2 Ce 0.16788 0.22126 0.59191 1.00000
  Np1 Np 0.78043 0.35561 0.76014 1.00000
  Np2 Np 0.35087 0.87923 0.84054 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  Np4 Np 0.64913 0.12077 0.15946 1.00000
  Np5 Np 0.21957 0.64439 0.23986 1.00000
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