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Y6Cl7

Alexandria ALEX

Alex-ID: agm005515331 · Space group: R-3m (#166)

Basic Information

Formula
Y6Cl7
Alex-ID
agm005515331
Elements
2
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
330.95
ų
Cell a
10.6748
Å
Cell b
10.6748
Å
Cell c
10.6748
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Cl7
Y
6.00 · 46.2%
Cl
7.00 · 53.8%

Energy & Stability

Energy above hull
0.4236
eV/atom
Formation energy
-1.5569
eV/atom
Corrected total energy
-67.7944
eV
Raw total energy
-67.7944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.7913
Total magnetisation
0.9737
μB

Additional Information

Prototype ID

A6B7_12_spg166

Decomposition

Y2Cl3 Y

Computed at

2023-05-25 10:14:07

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: agm005515331).

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 agm005515331
data_agm005515331
_cell_length_a     10.67483
_cell_length_b     10.67478
_cell_length_c     10.67478
_cell_angle_alpha  33.55132
_cell_angle_beta   33.55086
_cell_angle_gamma  33.55086
_cell_volume       330.95090
_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 0.94361 0.94365 0.94365 1.00000
  Y2 Y 0.05639 0.05635 0.05635 1.00000
  Y3 Y 0.81094 0.81092 0.81092 1.00000
  Y4 Y 0.18906 0.18908 0.18908 1.00000
  Y5 Y 0.66668 0.66668 0.66668 1.00000
  Y6 Y 0.33332 0.33332 0.33332 1.00000
  Cl1 Cl 0.93096 0.42914 0.42914 1.00000
  Cl2 Cl 0.42913 0.42914 0.93097 1.00000
  Cl3 Cl 0.42913 0.93097 0.42914 1.00000
  Cl4 Cl 0.06904 0.57086 0.57086 1.00000
  Cl5 Cl 0.57087 0.06903 0.57086 1.00000
  Cl6 Cl 0.57087 0.57086 0.06903 1.00000
  Cl7 Cl 0.50000 0.50000 0.50000 1.00000
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