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CeNd2(SN)2

Alexandria ALEX

Alex-ID: agm022445786 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CeNd2(SN)2
Alex-ID
agm022445786
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.36
ų
Cell a
6.9073
Å
Cell b
6.9073
Å
Cell c
6.7897
Å
α angle
60.04
°
β angle
119.96
°
γ angle
146.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2(SN)2
Ce
1.00 · 14.3%
Nd
2.00 · 28.6%
S
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-2.0557
eV/atom
Corrected total energy
-54.0282
eV
Raw total energy
-52.7013
eV

Electronic Structure

Indirect band gap
1.1108
eV
Direct band gap
1.1611
eV
DOS at Fermi level
-0.0123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

Nd4S3N2 Ce2SN2

Computed at

2025-05-20 10:19:31

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: agm022445786).

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 agm022445786
data_agm022445786
_cell_length_a     6.90725
_cell_length_b     6.90725
_cell_length_c     6.78974
_cell_angle_alpha  60.03571
_cell_angle_beta   119.96429
_cell_angle_gamma  146.54730
_cell_volume       152.36315
_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 0.50000 1.00000
  Nd1 Nd 0.78658 0.21342 0.75467 1.00000
  Nd2 Nd 0.21342 0.78658 0.24533 1.00000
  S1 S 0.41055 0.58945 0.14773 1.00000
  S2 S 0.58945 0.41055 0.85227 1.00000
  N1 N 0.82366 0.17634 0.44698 1.00000
  N2 N 0.17634 0.82366 0.55302 1.00000
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