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Cs4NpF10

Alexandria ALEX

Alex-ID: agm005996026 · Space group: I4/m (#87)

Basic Information

Formula
Cs4NpF10
Alex-ID
agm005996026
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
367.02
ų
Cell a
6.7514
Å
Cell b
8.1091
Å
Cell c
8.1091
Å
α angle
80.02
°
β angle
65.40
°
γ angle
65.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4NpF10
Cs
4.00 · 26.7%
Np
1.00 · 6.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2139
eV/atom
Corrected total energy
-78.7808
eV
Raw total energy
-78.7808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0196
Total magnetisation
1.2589
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Cs4NpF10

Computed at

2023-08-08 05:49:04.653065

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: agm005996026).

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 agm005996026
data_agm005996026
_cell_length_a     6.75140
_cell_length_b     8.10908
_cell_length_c     8.10908
_cell_angle_alpha  80.02059
_cell_angle_beta   65.39965
_cell_angle_gamma  65.39966
_cell_volume       367.01893
_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 0.40488 0.78869 0.40156 1.00000
  Cs2 Cs 0.80643 0.59844 0.78869 1.00000
  Cs3 Cs 0.19357 0.40156 0.21131 1.00000
  Cs4 Cs 0.59512 0.21131 0.59844 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.73473 0.22819 0.93517 1.00000
  F3 F 0.03708 0.06483 0.22819 1.00000
  F4 F 0.33010 0.93517 0.77181 1.00000
  F5 F 0.89809 0.77181 0.06483 1.00000
  F6 F 0.26527 0.77181 0.06483 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.10191 0.22819 0.93517 1.00000
  F9 F 0.66990 0.06483 0.22819 1.00000
  F10 F 0.96292 0.93517 0.77181 1.00000
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