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CePr2(YS2)3

Alexandria ALEX

Alex-ID: agm034120802 · Space group: C2/m (#12)

Basic Information

Formula
CePr2(YS2)3
Alex-ID
agm034120802
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.68
ų
Cell a
8.9382
Å
Cell b
8.9382
Å
Cell c
8.0425
Å
α angle
77.31
°
β angle
102.69
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2(YS2)3
Ce
1.00 · 8.3%
Pr
2.00 · 16.7%
Y
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-2.3496
eV/atom
Corrected total energy
-87.8507
eV
Raw total energy
-83.8700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
9.8837
Total magnetisation
0.8512
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeY4S5 CeY2S3 Pr4YS5

Computed at

2024-12-06 09:08:53

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: agm034120802).

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 agm034120802
data_agm034120802
_cell_length_a     8.93822
_cell_length_b     8.93822
_cell_length_c     8.04254
_cell_angle_alpha  77.31100
_cell_angle_beta   102.68900
_cell_angle_gamma  154.27917
_cell_volume       271.68033
_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 0.16567 0.83433 0.33549 1.00000
  Pr2 Pr 0.83433 0.16567 0.66451 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83210 0.16790 0.16948 1.00000
  Y3 Y 0.16790 0.83210 0.83052 1.00000
  S1 S 0.66596 0.33404 0.59452 1.00000
  S2 S 0.33362 0.66638 0.92874 1.00000
  S3 S 0.33404 0.66596 0.40548 1.00000
  S4 S 0.00496 0.99504 0.76054 1.00000
  S5 S 0.99504 0.00496 0.23946 1.00000
  S6 S 0.66638 0.33362 0.07126 1.00000
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