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Cs2KNpOF5

Alexandria ALEX

Alex-ID: agm010886563 · Space group: I4mm (#107)

Basic Information

Formula
Cs2KNpOF5
Alex-ID
agm010886563
Elements
5
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
226.79
ų
Cell a
6.8185
Å
Cell b
6.8185
Å
Cell c
6.8185
Å
α angle
119.20
°
β angle
119.20
°
γ angle
91.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KNpOF5
Cs
2.00 · 20.0%
K
1.00 · 10.0%
Np
1.00 · 10.0%
O
1.00 · 10.0%
F
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-3.2821
eV/atom
Corrected total energy
-60.6373
eV
Raw total energy
-59.9350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8629
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD2E5_58_spg8

Decomposition

Cs3NpF7 CsF KF NpO2

Computed at

2024-05-05 04:37:59.959730

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: agm010886563).

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 agm010886563
data_agm010886563
_cell_length_a     6.81852
_cell_length_b     6.81852
_cell_length_c     6.81852
_cell_angle_alpha  119.20114
_cell_angle_beta   119.20114
_cell_angle_gamma  91.38933
_cell_volume       226.79352
_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 0.25030 0.75030 0.50000 1.00000
  Cs2 Cs 0.75030 0.25030 0.50000 1.00000
  K1 K 0.49328 0.49328 0.00000 1.00000
  Np1 Np 0.01093 0.01093 0.00000 1.00000
  O1 O 0.21522 0.21522 0.00000 1.00000
  F1 F 0.23403 0.76802 0.00000 1.00000
  F2 F 0.76802 0.76802 0.53399 1.00000
  F3 F 0.23403 0.23403 0.46601 1.00000
  F4 F 0.76802 0.23403 0.00000 1.00000
  F5 F 0.77587 0.77587 0.00000 1.00000
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