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Ce3Pr2YS6

Alexandria ALEX

Alex-ID: agm033756791 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Pr2YS6
Alex-ID
agm033756791
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.97
ų
Cell a
9.0280
Å
Cell b
9.0280
Å
Cell c
8.0905
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pr2YS6
Ce
3.00 · 25.0%
Pr
2.00 · 16.7%
Y
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-2.3628
eV/atom
Corrected total energy
-86.9507
eV
Raw total energy
-82.9699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
17.1105
Total magnetisation
2.2777
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ce6PrYS8 CeY2S3 CePr4S5

Computed at

2025-01-22 01:52:41

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: agm033756791).

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 agm033756791
data_agm033756791
_cell_length_a     9.02803
_cell_length_b     9.02803
_cell_length_c     8.09054
_cell_angle_alpha  77.08418
_cell_angle_beta   102.91582
_cell_angle_gamma  154.23803
_cell_volume       278.97126
_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 0.16752 0.83248 0.33641 1.00000
  Ce3 Ce 0.83248 0.16752 0.66359 1.00000
  Pr1 Pr 0.83284 0.16716 0.16786 1.00000
  Pr2 Pr 0.16716 0.83284 0.83214 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  S1 S 0.33757 0.66243 0.91344 1.00000
  S2 S 0.66637 0.33363 0.58026 1.00000
  S3 S 0.66243 0.33757 0.08656 1.00000
  S4 S 0.99870 0.00130 0.75705 1.00000
  S5 S 0.00130 0.99870 0.24295 1.00000
  S6 S 0.33363 0.66637 0.41974 1.00000
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