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Ce5S5N

Alexandria ALEX

Alex-ID: agm003673469 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce5S5N
Alex-ID
agm003673469
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.60
ų
Cell a
5.5911
Å
Cell b
6.8655
Å
Cell c
7.8442
Å
α angle
106.97
°
β angle
90.00
°
γ angle
114.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5S5N
Ce
5.00 · 45.5%
S
5.00 · 45.5%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-2.1660
eV/atom
Corrected total energy
-82.0846
eV
Raw total energy
-78.7672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
23.6535
Total magnetisation
4.6172
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Ce2S3 CeS Ce2SN2

Computed at

2022-04-09 15:44:49.336834

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: agm003673469).

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 agm003673469
data_agm003673469
_cell_length_a     5.59111
_cell_length_b     6.86551
_cell_length_c     7.84416
_cell_angle_alpha  106.96532
_cell_angle_beta   90.00000
_cell_angle_gamma  114.02831
_cell_volume       260.59976
_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 0.84953 0.69906 0.15771 1.00000
  Ce2 Ce 0.84355 0.68710 0.68523 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.15645 0.31290 0.31477 1.00000
  Ce5 Ce 0.15047 0.30094 0.84229 1.00000
  S1 S 0.67716 0.35431 0.33151 1.00000
  S2 S 0.66500 0.32999 0.83122 1.00000
  S3 S 0.00000 0.00000 0.50000 1.00000
  S4 S 0.33500 0.67001 0.16878 1.00000
  S5 S 0.32284 0.64569 0.66849 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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