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Cs4Np3USe12

Alexandria ALEX

Alex-ID: agm044921470 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Cs4Np3USe12
Alex-ID
agm044921470
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
665.33
ų
Cell a
9.5255
Å
Cell b
9.5255
Å
Cell c
9.5255
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Np3USe12
Cs
4.00 · 20.0%
Np
3.00 · 15.0%
U
1.00 · 5.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.1216
eV/atom
Corrected total energy
-117.8554
eV
Raw total energy
-117.8554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.4008
Total magnetisation
6.9821
μB

Additional Information

Prototype ID

AB3C4D12_0_spg155

Decomposition

CsNpSe3 Cs2(NpSe2)3 Cs(NpSe3)2 Cs2USe4

Computed at

2024-11-13 15:08:52.157488

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: agm044921470).

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 agm044921470
data_agm044921470
_cell_length_a     9.52547
_cell_length_b     9.52547
_cell_length_c     9.52547
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       665.33022
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  Np3 Np 0.50000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  Se2 Se 0.75319 0.75319 0.00000 1.00000
  Se3 Se 0.24681 0.24681 0.00000 1.00000
  Se4 Se 0.25000 0.75000 0.50000 1.00000
  Se5 Se 0.00000 0.75319 0.75319 1.00000
  Se6 Se 0.00000 0.24681 0.24681 1.00000
  Se7 Se 0.50000 0.75000 0.25000 1.00000
  Se8 Se 0.50000 0.25000 0.75000 1.00000
  Se9 Se 0.75000 0.50000 0.25000 1.00000
  Se10 Se 0.75319 0.00000 0.75319 1.00000
  Se11 Se 0.25000 0.50000 0.75000 1.00000
  Se12 Se 0.24681 0.00000 0.24681 1.00000
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