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Cs2Sr3NpF12

Alexandria ALEX

Alex-ID: agm004498321 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Sr3NpF12
Alex-ID
agm004498321
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
467.85
ų
Cell a
8.8639
Å
Cell b
8.8639
Å
Cell c
8.8639
Å
α angle
57.82
°
β angle
57.82
°
γ angle
57.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sr3NpF12
Cs
2.00 · 11.1%
Sr
3.00 · 16.7%
Np
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-3.7921
eV/atom
Corrected total energy
-105.0259
eV
Raw total energy
-105.0259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2858
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Cs2NpF6 SrF2

Computed at

2022-06-21 14:06:55.864292

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: agm004498321).

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 agm004498321
data_agm004498321
_cell_length_a     8.86395
_cell_length_b     8.86395
_cell_length_c     8.86395
_cell_angle_alpha  57.82355
_cell_angle_beta   57.82355
_cell_angle_gamma  57.82355
_cell_volume       467.84586
_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 0.58695 0.58695 0.58695 1.00000
  Cs2 Cs 0.41305 0.41305 0.41305 1.00000
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.00000 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  F1 F 0.33644 0.33644 0.91098 1.00000
  F2 F 0.94050 0.94050 0.29341 1.00000
  F3 F 0.29341 0.94050 0.94050 1.00000
  F4 F 0.91098 0.33644 0.33644 1.00000
  F5 F 0.94050 0.29341 0.94050 1.00000
  F6 F 0.33644 0.91098 0.33644 1.00000
  F7 F 0.66356 0.66356 0.08902 1.00000
  F8 F 0.05950 0.05950 0.70659 1.00000
  F9 F 0.70659 0.05950 0.05950 1.00000
  F10 F 0.08902 0.66356 0.66356 1.00000
  F11 F 0.05950 0.70659 0.05950 1.00000
  F12 F 0.66356 0.08902 0.66356 1.00000
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