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Y3CdS

Alexandria ALEX

Alex-ID: agm005778117 · Space group: Pnma (#62)

Basic Information

Formula
Y3CdS
Alex-ID
agm005778117
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
527.71
ų
Cell a
3.9002
Å
Cell b
9.0843
Å
Cell c
14.8943
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3CdS
Y
12.00 · 60.0%
Cd
4.00 · 20.0%
S
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-1.0761
eV/atom
Corrected total energy
-119.2832
eV
Raw total energy
-116.6293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
15.3902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4790_spg62

Decomposition

Y4CdS2 Y2Cd

Computed at

2023-07-06 00:53:29.001799

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: agm005778117).

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 agm005778117
data_agm005778117
_cell_length_a     3.90019
_cell_length_b     9.08433
_cell_length_c     14.89427
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       527.71384
_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
  Y1 Y 0.75000 0.20411 0.28522 1.00000
  Y2 Y 0.25000 0.66497 0.98296 1.00000
  Y3 Y 0.25000 0.02532 0.10942 1.00000
  Y4 Y 0.25000 0.52532 0.39058 1.00000
  Y5 Y 0.25000 0.16497 0.51704 1.00000
  Y6 Y 0.75000 0.47468 0.60942 1.00000
  Y7 Y 0.25000 0.29589 0.78522 1.00000
  Y8 Y 0.75000 0.97468 0.89058 1.00000
  Y9 Y 0.75000 0.33503 0.01704 1.00000
  Y10 Y 0.75000 0.70411 0.21478 1.00000
  Y11 Y 0.75000 0.83503 0.48296 1.00000
  Y12 Y 0.25000 0.79589 0.71478 1.00000
  Cd1 Cd 0.25000 0.92703 0.32341 1.00000
  Cd2 Cd 0.75000 0.07297 0.67659 1.00000
  Cd3 Cd 0.75000 0.57297 0.82341 1.00000
  Cd4 Cd 0.25000 0.42703 0.17659 1.00000
  S1 S 0.25000 0.66343 0.55285 1.00000
  S2 S 0.75000 0.33657 0.44715 1.00000
  S3 S 0.75000 0.83657 0.05285 1.00000
  S4 S 0.25000 0.16343 0.94715 1.00000
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