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Ce3NpS4

Alexandria ALEX

Alex-ID: agm017681885 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ce3NpS4
Alex-ID
agm017681885
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
360.67
ų
Cell a
3.9633
Å
Cell b
3.9633
Å
Cell c
26.5135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3NpS4
Ce
6.00 · 37.5%
Np
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-2.1672
eV/atom
Corrected total energy
-129.1796
eV
Raw total energy
-123.8719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
44.2709
Total magnetisation
11.4441
μB

Additional Information

Prototype ID

AB3C4_1171_spg194

Decomposition

Ce3NpS4

Computed at

2025-01-30 03:53:39

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: agm017681885).

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 agm017681885
data_agm017681885
_cell_length_a     3.96328
_cell_length_b     3.96328
_cell_length_c     26.51352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       360.66846
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.33333 0.66667 0.87436 1.00000
  Ce4 Ce 0.66667 0.33333 0.12564 1.00000
  Ce5 Ce 0.66667 0.33333 0.37436 1.00000
  Ce6 Ce 0.33333 0.66667 0.62564 1.00000
  Np1 Np 0.66667 0.33333 0.75000 1.00000
  Np2 Np 0.33333 0.66667 0.25000 1.00000
  S1 S 0.66667 0.33333 0.93720 1.00000
  S2 S 0.33333 0.66667 0.06280 1.00000
  S3 S 0.33333 0.66667 0.43720 1.00000
  S4 S 0.66667 0.33333 0.56280 1.00000
  S5 S 0.00000 0.00000 0.81144 1.00000
  S6 S 0.00000 0.00000 0.18856 1.00000
  S7 S 0.00000 0.00000 0.31144 1.00000
  S8 S 0.00000 0.00000 0.68856 1.00000
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