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YICl

Alexandria ALEX

Alex-ID: agm005686416 · Space group: P2_1/m (#11)

Basic Information

Formula
YICl
Alex-ID
agm005686416
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
224.35
ų
Cell a
3.9693
Å
Cell b
6.8635
Å
Cell c
8.3251
Å
α angle
98.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YICl
Y
2.00 · 33.3%
I
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-1.8038
eV/atom
Corrected total energy
-29.3566
eV
Raw total energy
-29.3566
eV

Electronic Structure

Indirect band gap
0.1567
eV
Direct band gap
0.1567
eV
DOS at Fermi level
0.1465
Total magnetisation
2.0082
μB

Additional Information

Prototype ID

ABC_402_spg11

Decomposition

Y2Cl3 YI3

Computed at

2023-06-17 05:22:18.280417

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: agm005686416).

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 agm005686416
data_agm005686416
_cell_length_a     3.96926
_cell_length_b     6.86349
_cell_length_c     8.32511
_cell_angle_alpha  98.43434
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.34776
_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 0.28331 0.99746 1.00000
  Y2 Y 0.25000 0.71669 0.00254 1.00000
  I1 I 0.75000 0.64077 0.27488 1.00000
  I2 I 0.25000 0.35923 0.72512 1.00000
  Cl1 Cl 0.75000 0.88961 0.83514 1.00000
  Cl2 Cl 0.25000 0.11039 0.16486 1.00000
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