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Cs2NpF6

Alexandria ALEX

Alex-ID: agm077760423 · Space group: P2_1/c (#14)

Basic Information

Formula
Cs2NpF6
Alex-ID
agm077760423
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
531.04
ų
Cell a
7.1182
Å
Cell b
7.3885
Å
Cell c
11.7652
Å
α angle
90.00
°
β angle
120.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NpF6
Cs
4.00 · 22.2%
Np
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-3.5517
eV/atom
Corrected total energy
-110.2841
eV
Raw total energy
-110.2841
eV

Electronic Structure

Indirect band gap
0.0116
eV
Direct band gap
0.0121
eV
DOS at Fermi level
22.9271
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_404_spg1

Decomposition

Cs2NpF6

Computed at

2025-01-09 13:00:53

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: agm077760423).

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 agm077760423
data_agm077760423
_cell_length_a     7.11816
_cell_length_b     7.38852
_cell_length_c     11.76516
_cell_angle_alpha  90.00000
_cell_angle_beta   120.88168
_cell_angle_gamma  90.00000
_cell_volume       531.03854
_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 0.19949 0.05765 0.73767 1.00000
  Cs2 Cs 0.80051 0.94235 0.26233 1.00000
  Cs3 Cs 0.80051 0.55765 0.76233 1.00000
  Cs4 Cs 0.19949 0.44235 0.23767 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.00000 1.00000
  F1 F 0.78324 0.66055 0.03885 1.00000
  F2 F 0.21676 0.33945 0.96115 1.00000
  F3 F 0.21676 0.16055 0.46115 1.00000
  F4 F 0.78324 0.83945 0.53885 1.00000
  F5 F 0.72714 0.22004 0.60558 1.00000
  F6 F 0.27286 0.77996 0.39442 1.00000
  F7 F 0.27286 0.72004 0.89442 1.00000
  F8 F 0.72714 0.27996 0.10558 1.00000
  F9 F 0.46512 0.40147 0.81661 1.00000
  F10 F 0.53488 0.59853 0.18339 1.00000
  F11 F 0.53488 0.90147 0.68339 1.00000
  F12 F 0.46512 0.09853 0.31661 1.00000
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