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Ce2NpFe2

Alexandria ALEX

Alex-ID: agm012209302 · Space group: C2/c (#15)

Basic Information

Formula
Ce2NpFe2
Alex-ID
agm012209302
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
196.79
ų
Cell a
5.4556
Å
Cell b
5.4556
Å
Cell c
7.4154
Å
α angle
85.03
°
β angle
85.03
°
γ angle
63.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NpFe2
Ce
4.00 · 40.0%
Np
2.00 · 20.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-0.0132
eV/atom
Corrected total energy
-83.5993
eV
Raw total energy
-83.5993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
22.4000
Total magnetisation
5.2732
μB

Additional Information

Prototype ID

AB2C2_14_spg70

Decomposition

Np CeFe

Computed at

2024-07-09 07:23:27.027449

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: agm012209302).

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 agm012209302
data_agm012209302
_cell_length_a     5.45561
_cell_length_b     5.45561
_cell_length_c     7.41539
_cell_angle_alpha  85.03019
_cell_angle_beta   85.03019
_cell_angle_gamma  63.67812
_cell_volume       196.79429
_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 0.26108 0.03063 0.34681 1.00000
  Ce2 Ce 0.96937 0.73892 0.15319 1.00000
  Ce3 Ce 0.73892 0.96937 0.65319 1.00000
  Ce4 Ce 0.03063 0.26108 0.84681 1.00000
  Np1 Np 0.64870 0.35130 0.25000 1.00000
  Np2 Np 0.35130 0.64870 0.75000 1.00000
  Fe1 Fe 0.49769 0.25646 0.00720 1.00000
  Fe2 Fe 0.74354 0.50231 0.49280 1.00000
  Fe3 Fe 0.50231 0.74354 0.99280 1.00000
  Fe4 Fe 0.25646 0.49769 0.50720 1.00000
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