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CeNd2(YS2)3

Alexandria ALEX

Alex-ID: agm004600526 · Space group: C2/m (#12)

Basic Information

Formula
CeNd2(YS2)3
Alex-ID
agm004600526
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.13
ų
Cell a
3.9588
Å
Cell b
8.0421
Å
Cell c
8.9366
Å
α angle
103.70
°
β angle
102.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2(YS2)3
Ce
1.00 · 8.3%
Nd
2.00 · 16.7%
Y
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-2.3515
eV/atom
Corrected total energy
-87.8504
eV
Raw total energy
-83.8696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
9.9167
Total magnetisation
1.0255
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeY2S3 CeY4S5 Nd4YS5

Computed at

2022-06-30 05:13:16.673028

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: agm004600526).

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 agm004600526
data_agm004600526
_cell_length_a     3.95875
_cell_length_b     8.04206
_cell_length_c     8.93657
_cell_angle_alpha  103.70351
_cell_angle_beta   102.79665
_cell_angle_gamma  90.00000
_cell_volume       269.13159
_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 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.83407 0.66848 0.66814 1.00000
  Nd2 Nd 0.16593 0.33152 0.33186 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83281 0.16496 0.66562 1.00000
  Y3 Y 0.16719 0.83504 0.33438 1.00000
  S1 S 0.33089 0.92487 0.66178 1.00000
  S2 S 0.66397 0.59160 0.32793 1.00000
  S3 S 0.66911 0.07513 0.33822 1.00000
  S4 S 0.99654 0.25596 0.99307 1.00000
  S5 S 0.00346 0.74404 0.00693 1.00000
  S6 S 0.33603 0.40840 0.67207 1.00000
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