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Cs2NpCl6

Alexandria ALEX

Alex-ID: agm017332771 · Space group: Pnnm (#58)

Basic Information

Formula
Cs2NpCl6
Alex-ID
agm017332771
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
901.12
ų
Cell a
8.7712
Å
Cell b
8.1956
Å
Cell c
12.5356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NpCl6
Cs
4.00 · 22.2%
Np
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-2.2739
eV/atom
Corrected total energy
-85.2828
eV
Raw total energy
-85.2828
eV

Electronic Structure

Indirect band gap
0.3581
eV
Direct band gap
0.3596
eV
DOS at Fermi level
10.8350
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_644_spg14

Decomposition

Cs2NpCl6

Computed at

2025-03-02 08:58:28

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: agm017332771).

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 agm017332771
data_agm017332771
_cell_length_a     8.77116
_cell_length_b     8.19560
_cell_length_c     12.53560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       901.12062
_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
  Cs1 Cs 0.50000 0.50000 0.71719 1.00000
  Cs2 Cs 0.00000 0.00000 0.78281 1.00000
  Cs3 Cs 0.00000 0.00000 0.21719 1.00000
  Cs4 Cs 0.50000 0.50000 0.28281 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.17398 0.62876 0.14799 1.00000
  Cl2 Cl 0.17398 0.62876 0.85201 1.00000
  Cl3 Cl 0.33633 0.73264 0.50000 1.00000
  Cl4 Cl 0.83633 0.76736 0.00000 1.00000
  Cl5 Cl 0.67398 0.87124 0.64799 1.00000
  Cl6 Cl 0.67398 0.87124 0.35201 1.00000
  Cl7 Cl 0.82602 0.37124 0.85201 1.00000
  Cl8 Cl 0.82602 0.37124 0.14799 1.00000
  Cl9 Cl 0.66367 0.26736 0.50000 1.00000
  Cl10 Cl 0.16367 0.23264 0.00000 1.00000
  Cl11 Cl 0.32602 0.12876 0.35201 1.00000
  Cl12 Cl 0.32602 0.12876 0.64799 1.00000
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