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Cs2Np(ClF2)2

Alexandria ALEX

Alex-ID: agm030146019 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Np(ClF2)2
Alex-ID
agm030146019
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.55
ų
Cell a
7.5591
Å
Cell b
7.5591
Å
Cell c
5.5822
Å
α angle
86.44
°
β angle
93.56
°
γ angle
126.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Np(ClF2)2
Cs
2.00 · 22.2%
Np
1.00 · 11.1%
Cl
2.00 · 22.2%
F
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1495
eV/atom
Corrected total energy
-51.1890
eV
Raw total energy
-51.1890
eV

Electronic Structure

Indirect band gap
0.2175
eV
Direct band gap
0.2206
eV
DOS at Fermi level
7.6252
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D4_99_spg2

Decomposition

Cs2Np(Cl2F)2 CsNpF5 CsCl

Computed at

2024-12-31 03:44:38

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: agm030146019).

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 agm030146019
data_agm030146019
_cell_length_a     7.55913
_cell_length_b     7.55913
_cell_length_c     5.58218
_cell_angle_alpha  86.44479
_cell_angle_beta   93.55521
_cell_angle_gamma  126.87455
_cell_volume       254.54530
_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 0.35489 0.64511 0.35441 1.00000
  Cs2 Cs 0.64511 0.35489 0.64559 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.81641 0.18359 0.17106 1.00000
  Cl2 Cl 0.18359 0.81641 0.82894 1.00000
  F1 F 0.81560 0.72438 0.24379 1.00000
  F2 F 0.72438 0.81560 0.75621 1.00000
  F3 F 0.18440 0.27562 0.75621 1.00000
  F4 F 0.27562 0.18440 0.24379 1.00000
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