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KCe2NpS5

Alexandria ALEX

Alex-ID: agm005178444 · Space group: Immm (#71)

Basic Information

Formula
KCe2NpS5
Alex-ID
agm005178444
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
251.68
ų
Cell a
5.0142
Å
Cell b
7.1469
Å
Cell c
8.2691
Å
α angle
115.60
°
β angle
107.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCe2NpS5
K
1.00 · 11.1%
Ce
2.00 · 22.2%
Np
1.00 · 11.1%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1273
eV/atom
Formation energy
-2.0074
eV/atom
Corrected total energy
-64.6142
eV
Raw total energy
-61.2969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
18.2582
Total magnetisation
6.0003
μB

Additional Information

Prototype ID

ABC2D5_365_spg71

Decomposition

Np2S3 Ce2S3 KCeS2

Computed at

2023-01-19 13:53:29.062947

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: agm005178444).

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 agm005178444
data_agm005178444
_cell_length_a     5.01423
_cell_length_b     7.14688
_cell_length_c     8.26914
_cell_angle_alpha  115.60357
_cell_angle_beta   107.64927
_cell_angle_gamma  90.00000
_cell_volume       251.67963
_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
  K1 K 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.20475 0.20475 0.40950 1.00000
  Ce2 Ce 0.79525 0.79525 0.59050 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  S1 S 0.65253 0.91692 0.30505 1.00000
  S2 S 0.34747 0.08308 0.69495 1.00000
  S3 S 0.34747 0.61187 0.69495 1.00000
  S4 S 0.65253 0.38813 0.30505 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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