Y(CuCl3)3

Alexandria ALEX

Alex-ID: agm006005378 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Y(CuCl3)3

Alex-ID

agm006005378

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

749.43

Å³

Cell a

7.4891

Cell b

10.1006

Cell c

11.4045

α angle

75.89

β angle

70.83

γ angle

68.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y(CuCl3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0864

eV/atom

Formation energy

-1.3592

eV/atom

Corrected total energy

-95.7950

Raw total energy

-95.7950

Electronic Structure

Indirect band gap

0.0405

Direct band gap

0.0405

DOS at Fermi level

14.1855

Total magnetisation

2.0282

μB

Additional Information

Prototype ID

AB3C9_181_spg9

Decomposition

CuCl2 YCl3

Computed at

2023-08-09 10:56:50.681946

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: agm006005378).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006005378
data_agm006005378
_cell_length_a     7.48908
_cell_length_b     10.10057
_cell_length_c     11.40450
_cell_angle_alpha  75.88833
_cell_angle_beta   70.83202
_cell_angle_gamma  68.23961
_cell_volume       749.42536
_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 0.00859 0.50118 0.99467 1.00000
  Y2 Y 0.49557 0.00118 0.49467 1.00000
  Cu1 Cu 0.79416 0.54324 0.66258 1.00000
  Cu2 Cu 0.00001 0.04324 0.16258 1.00000
  Cu3 Cu 0.96941 0.95288 0.83434 1.00000
  Cu4 Cu 0.24336 0.45288 0.33434 1.00000
  Cu5 Cu 0.54807 0.26035 0.72964 1.00000
  Cu6 Cu 0.46194 0.76035 0.22964 1.00000
  Cl1 Cl 0.34965 0.21223 0.32631 1.00000
  Cl2 Cl 0.11180 0.71223 0.82631 1.00000
  Cl3 Cl 0.38545 0.32824 0.92170 1.00000
  Cl4 Cl 0.36461 0.82824 0.42170 1.00000
  Cl5 Cl 0.16938 0.06988 0.67906 1.00000
  Cl6 Cl 0.08167 0.56988 0.17906 1.00000
  Cl7 Cl 0.63437 0.69329 0.04051 1.00000
  Cl8 Cl 0.63183 0.19329 0.54051 1.00000
  Cl9 Cl 0.85559 0.91542 0.34051 1.00000
  Cl10 Cl 0.88848 0.41542 0.84051 1.00000
  Cl11 Cl 0.64924 0.78358 0.65734 1.00000
  Cl12 Cl 0.90984 0.28358 0.15734 1.00000
  Cl13 Cl 0.49683 0.53211 0.31518 1.00000
  Cl14 Cl 0.65588 0.03211 0.81518 1.00000
  Cl15 Cl 0.54929 0.48254 0.63992 1.00000
  Cl16 Cl 0.32825 0.98254 0.13992 1.00000
  Cl17 Cl 0.87890 0.98255 0.03608 1.00000
  Cl18 Cl 0.10247 0.48255 0.53608 1.00000

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