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YCl3

Alexandria ALEX

Alex-ID: agm005492805 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
YCl3
Alex-ID
agm005492805
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
170.78
ų
Cell a
5.5481
Å
Cell b
5.5481
Å
Cell c
5.5481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCl3
Y
2.00 · 25.0%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6417
eV/atom
Formation energy
-2.0880
eV/atom
Corrected total energy
-37.1530
eV
Raw total energy
-37.1530
eV

Electronic Structure

Indirect band gap
1.5791
eV
Direct band gap
1.7679
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

YCl3

Computed at

2023-03-18 17:37:54.671059

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: agm005492805).

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 agm005492805
data_agm005492805
_cell_length_a     5.54807
_cell_length_b     5.54807
_cell_length_c     5.54807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.77570
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.75000 0.50000 0.00000 1.00000
  Cl2 Cl 0.25000 0.50000 0.00000 1.00000
  Cl3 Cl 0.00000 0.75000 0.50000 1.00000
  Cl4 Cl 0.00000 0.25000 0.50000 1.00000
  Cl5 Cl 0.50000 0.00000 0.25000 1.00000
  Cl6 Cl 0.50000 0.00000 0.75000 1.00000
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