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CePr3(YS3)2

Alexandria ALEX

Alex-ID: agm024961192 · Space group: C2/m (#12)

Basic Information

Formula
CePr3(YS3)2
Alex-ID
agm024961192
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.90
ų
Cell a
9.0237
Å
Cell b
9.0237
Å
Cell c
8.0907
Å
α angle
76.77
°
β angle
103.23
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr3(YS3)2
Ce
1.00 · 8.3%
Pr
3.00 · 25.0%
Y
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-2.3541
eV/atom
Corrected total energy
-86.2258
eV
Raw total energy
-82.2450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.7231
Total magnetisation
0.7960
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pr4YS5 CeY2S3 CePr4S5

Computed at

2025-01-22 01:36:26

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: agm024961192).

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 agm024961192
data_agm024961192
_cell_length_a     9.02368
_cell_length_b     9.02368
_cell_length_c     8.09069
_cell_angle_alpha  76.77441
_cell_angle_beta   103.22559
_cell_angle_gamma  154.28177
_cell_volume       277.89949
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.83441 0.16559 0.66562 1.00000
  Pr3 Pr 0.16559 0.83441 0.33438 1.00000
  Y1 Y 0.83364 0.16636 0.16938 1.00000
  Y2 Y 0.16636 0.83364 0.83062 1.00000
  S1 S 0.33403 0.66597 0.40573 1.00000
  S2 S 0.67083 0.32917 0.07333 1.00000
  S3 S 0.66597 0.33403 0.59427 1.00000
  S4 S 0.00451 0.99549 0.74801 1.00000
  S5 S 0.99549 0.00451 0.25199 1.00000
  S6 S 0.32917 0.67083 0.92667 1.00000
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