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Ce2Np2S3O4

Alexandria ALEX

Alex-ID: agm024952860 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ce2Np2S3O4
Alex-ID
agm024952860
Elements
4
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
385.96
ų
Cell a
3.8938
Å
Cell b
6.7596
Å
Cell c
14.6637
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Np2S3O4
Ce
4.00 · 18.2%
Np
4.00 · 18.2%
S
6.00 · 27.3%
O
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0813
eV/atom
Corrected total energy
-207.7176
eV
Raw total energy
-198.1185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
43.1938
Total magnetisation
16.0053
μB

Additional Information

Prototype ID

A2B2C3D4_67_spg55

Decomposition

Ce2Np2S3O4

Computed at

2024-09-23 01:21:11.920463

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: agm024952860).

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 agm024952860
data_agm024952860
_cell_length_a     3.89380
_cell_length_b     6.75964
_cell_length_c     14.66369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.95781
_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 0.70844 0.16091 1.00000
  Ce2 Ce 0.00000 0.29156 0.83909 1.00000
  Ce3 Ce 0.00000 0.20844 0.33909 1.00000
  Ce4 Ce 0.00000 0.79156 0.66091 1.00000
  Np1 Np 0.50000 0.77876 0.42515 1.00000
  Np2 Np 0.50000 0.22124 0.57485 1.00000
  Np3 Np 0.50000 0.27876 0.07485 1.00000
  Np4 Np 0.50000 0.72124 0.92515 1.00000
  S1 S 0.50000 0.50804 0.28262 1.00000
  S2 S 0.50000 0.49196 0.71738 1.00000
  S3 S 0.50000 0.00804 0.21738 1.00000
  S4 S 0.50000 0.99196 0.78262 1.00000
  S5 S 0.00000 0.50000 0.50000 1.00000
  S6 S 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.87259 0.37478 1.00000
  O2 O 0.00000 0.12741 0.62522 1.00000
  O3 O 0.00000 0.37259 0.12522 1.00000
  O4 O 0.00000 0.62741 0.87478 1.00000
  O5 O 0.50000 0.63427 0.07254 1.00000
  O6 O 0.50000 0.36573 0.92746 1.00000
  O7 O 0.50000 0.13427 0.42746 1.00000
  O8 O 0.50000 0.86573 0.57254 1.00000
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