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Ce2NpSe4

Alexandria ALEX

Alex-ID: agm003453552 · Space group: Cmcm (#63)

Basic Information

Formula
Ce2NpSe4
Alex-ID
agm003453552
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
394.35
ų
Cell a
4.0944
Å
Cell b
7.2423
Å
Cell c
13.8641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NpSe4
Ce
4.00 · 28.6%
Np
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-1.5322
eV/atom
Corrected total energy
-98.9929
eV
Raw total energy
-98.9929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
46.4240
Total magnetisation
13.0977
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

Ce2Se3 Np2Se Np2Se3

Computed at

2022-02-19 16:04:33.555346

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: agm003453552).

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 agm003453552
data_agm003453552
_cell_length_a     4.09440
_cell_length_b     7.24232
_cell_length_c     13.86413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.41975
_cell_volume       394.34620
_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 0.13336 0.26671 0.43049 1.00000
  Ce2 Ce 0.86664 0.73329 0.93049 1.00000
  Ce3 Ce 0.13336 0.26671 0.06951 1.00000
  Ce4 Ce 0.86664 0.73329 0.56951 1.00000
  Np1 Np 0.62211 0.24422 0.75000 1.00000
  Np2 Np 0.37789 0.75578 0.25000 1.00000
  Se1 Se 0.77651 0.55302 0.12661 1.00000
  Se2 Se 0.77651 0.55302 0.37339 1.00000
  Se3 Se 0.22349 0.44698 0.87339 1.00000
  Se4 Se 0.22349 0.44698 0.62661 1.00000
  Se5 Se 0.97257 0.94514 0.75000 1.00000
  Se6 Se 0.02743 0.05486 0.25000 1.00000
  Se7 Se 0.50000 0.00000 0.00000 1.00000
  Se8 Se 0.50000 0.00000 0.50000 1.00000
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