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YbAlCl3

Alexandria ALEX

Alex-ID: agm002249581 · Space group: Cmc2_1 (#36)

Basic Information

Formula
YbAlCl3
Alex-ID
agm002249581
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
296.91
ų
Cell a
4.0372
Å
Cell b
7.2975
Å
Cell c
10.4871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbAlCl3
Yb
2.00 · 20.0%
Al
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2821
eV/atom
Formation energy
-1.9680
eV/atom
Corrected total energy
-37.7456
eV
Raw total energy
-37.7456
eV

Electronic Structure

Indirect band gap
2.8864
eV
Direct band gap
2.8864
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

AlCl3 Al YbCl2

Computed at

2018-10-05 11:03:33

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: agm002249581).

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 agm002249581
data_agm002249581
_cell_length_a     4.03717
_cell_length_b     7.29754
_cell_length_c     10.48713
_cell_angle_alpha  90.00004
_cell_angle_beta   90.00004
_cell_angle_gamma  106.05585
_cell_volume       296.91378
_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
  Yb1 Yb 0.98333 0.96730 0.26198 1.00000
  Yb2 Yb 0.01667 0.03270 0.76198 1.00000
  Al1 Al 0.29807 0.59849 0.95414 1.00000
  Al2 Al 0.70193 0.40151 0.45414 1.00000
  Cl1 Cl 0.35970 0.71999 0.29501 1.00000
  Cl2 Cl 0.64030 0.28001 0.79501 1.00000
  Cl3 Cl 0.38341 0.76610 0.73421 1.00000
  Cl4 Cl 0.61659 0.23390 0.23421 1.00000
  Cl5 Cl 0.94403 0.88733 0.00466 1.00000
  Cl6 Cl 0.05597 0.11267 0.50466 1.00000
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