Navigation

HEAS Data Platform · Materials Science Database

Ce3SN2

Alexandria ALEX

Alex-ID: agm091127231 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce3SN2
Alex-ID
agm091127231
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
108.67
ų
Cell a
3.6684
Å
Cell b
3.6684
Å
Cell c
9.3246
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3SN2
Ce
3.00 · 50.0%
S
1.00 · 16.7%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-1.8923
eV/atom
Corrected total energy
-49.1880
eV
Raw total energy
-48.5246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
7.4436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_554_spg1

Decomposition

CeS CeN

Computed at

2025-04-13 23:36:49

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: agm091127231).

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 agm091127231
data_agm091127231
_cell_length_a     3.66842
_cell_length_b     3.66842
_cell_length_c     9.32457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       108.67181
_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 0.33333 0.66667 0.79947 1.00000
  Ce2 Ce 0.66667 0.33333 0.20053 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  N1 N 0.33333 0.66667 0.34285 1.00000
  N2 N 0.66667 0.33333 0.65715 1.00000
Get direct link