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Cs2Np(Br2F)2

Alexandria ALEX

Alex-ID: agm011587553 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Np(Br2F)2
Alex-ID
agm011587553
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.09
ų
Cell a
7.6914
Å
Cell b
7.6914
Å
Cell c
6.4462
Å
α angle
82.00
°
β angle
98.00
°
γ angle
116.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Np(Br2F)2
Cs
2.00 · 22.2%
Np
1.00 · 11.1%
Br
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-2.2386
eV/atom
Corrected total energy
-44.3340
eV
Raw total energy
-44.3340
eV

Electronic Structure

Indirect band gap
0.0018
eV
Direct band gap
0.0053
eV
DOS at Fermi level
8.7160
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

CsNpF6 Np4F15 Cs2NpBr6 CsBr

Computed at

2025-01-22 11:48:52

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: agm011587553).

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 agm011587553
data_agm011587553
_cell_length_a     7.69145
_cell_length_b     7.69145
_cell_length_c     6.44621
_cell_angle_alpha  82.00200
_cell_angle_beta   97.99800
_cell_angle_gamma  116.35856
_cell_volume       337.08763
_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 0.34339 0.65661 0.21448 1.00000
  Cs2 Cs 0.65661 0.34339 0.78552 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.84870 0.65045 0.26525 1.00000
  Br2 Br 0.65045 0.84870 0.73475 1.00000
  Br3 Br 0.15130 0.34955 0.73475 1.00000
  Br4 Br 0.34955 0.15130 0.26525 1.00000
  F1 F 0.86813 0.13187 0.13993 1.00000
  F2 F 0.13187 0.86813 0.86007 1.00000
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