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Y8Sn6Cl

Alexandria ALEX

Alex-ID: agm072852850 · Space group: R-3 (#148)

Basic Information

Formula
Y8Sn6Cl
Alex-ID
agm072852850
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
443.91
ų
Cell a
8.0773
Å
Cell b
8.0785
Å
Cell c
8.0881
Å
α angle
69.03
°
β angle
69.00
°
γ angle
69.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Sn6Cl
Y
8.00 · 53.3%
Sn
6.00 · 40.0%
Cl
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
-0.8135
eV/atom
Corrected total energy
-89.1782
eV
Raw total energy
-89.1782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Y5Sn3Cl Y11Sn10 YCl3

Computed at

2024-10-05 19:54:41.358310

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: agm072852850).

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 agm072852850
data_agm072852850
_cell_length_a     8.07726
_cell_length_b     8.07845
_cell_length_c     8.08806
_cell_angle_alpha  69.02557
_cell_angle_beta   69.00480
_cell_angle_gamma  69.06617
_cell_volume       443.91162
_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 0.66666 0.66616 0.66642 1.00000
  Y2 Y 0.33334 0.33384 0.33358 1.00000
  Y3 Y 0.90455 0.17688 0.64777 1.00000
  Y4 Y 0.17707 0.64743 0.90506 1.00000
  Y5 Y 0.64747 0.90475 0.17723 1.00000
  Y6 Y 0.09545 0.82312 0.35223 1.00000
  Y7 Y 0.82293 0.35257 0.09494 1.00000
  Y8 Y 0.35253 0.09525 0.82277 1.00000
  Sn1 Sn 0.31010 0.92431 0.53490 1.00000
  Sn2 Sn 0.92413 0.53452 0.31011 1.00000
  Sn3 Sn 0.53445 0.30972 0.92489 1.00000
  Sn4 Sn 0.68990 0.07569 0.46510 1.00000
  Sn5 Sn 0.07587 0.46548 0.68989 1.00000
  Sn6 Sn 0.46555 0.69028 0.07511 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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