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Ce2NdYS4

Alexandria ALEX

Alex-ID: agm047545720 · Space group: Imma (#74)

Basic Information

Formula
Ce2NdYS4
Alex-ID
agm047545720
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
365.27
ų
Cell a
8.0234
Å
Cell b
8.0234
Å
Cell c
8.0234
Å
α angle
119.84
°
β angle
120.14
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NdYS4
Ce
4.00 · 25.0%
Nd
2.00 · 12.5%
Y
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-2.3616
eV/atom
Corrected total energy
-117.0111
eV
Raw total energy
-111.7034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
23.0500
Total magnetisation
2.9814
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

CeY2S3 Ce2YS3 CeNd3S4

Computed at

2025-01-19 09:13:54

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: agm047545720).

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 agm047545720
data_agm047545720
_cell_length_a     8.02345
_cell_length_b     8.02345
_cell_length_c     8.02345
_cell_angle_alpha  119.84268
_cell_angle_beta   120.14224
_cell_angle_gamma  90.01326
_cell_volume       365.27004
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Ce4 Ce 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  S1 S 0.24855 0.24619 0.00236 1.00000
  S2 S 0.74382 0.24619 0.49764 1.00000
  S3 S 0.25618 0.75381 0.50236 1.00000
  S4 S 0.75145 0.75381 0.99764 1.00000
  S5 S 0.74878 0.75614 0.50736 1.00000
  S6 S 0.74878 0.24141 0.99264 1.00000
  S7 S 0.25122 0.75859 0.00736 1.00000
  S8 S 0.25122 0.24386 0.49264 1.00000
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