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Yb(AgCl2)3

Alexandria ALEX

Alex-ID: agm002143232 · Space group: P-1 (#2)

Basic Information

Formula
Yb(AgCl2)3
Alex-ID
agm002143232
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
260.83
ų
Cell a
7.1502
Å
Cell b
6.7552
Å
Cell c
7.8144
Å
α angle
61.17
°
β angle
57.19
°
γ angle
58.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb(AgCl2)3
Yb
1.00 · 10.0%
Ag
3.00 · 30.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-1.3527
eV/atom
Corrected total energy
-31.1303
eV
Raw total energy
-31.1303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.2516
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB3C6_6_spg2

Decomposition

Ag3Cl4 YbCl2

Computed at

2018-06-04 17:31:43

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: agm002143232).

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 agm002143232
data_agm002143232
_cell_length_a     7.15018
_cell_length_b     6.75523
_cell_length_c     7.81437
_cell_angle_alpha  61.17438
_cell_angle_beta   57.18878
_cell_angle_gamma  58.97177
_cell_volume       260.83185
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.17878 0.19139 0.43250 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.82122 0.80861 0.56750 1.00000
  Cl1 Cl 0.78657 0.38766 0.73967 1.00000
  Cl2 Cl 0.11181 0.77360 0.72773 1.00000
  Cl3 Cl 0.41264 0.10078 0.74584 1.00000
  Cl4 Cl 0.58736 0.89922 0.25416 1.00000
  Cl5 Cl 0.88819 0.22640 0.27227 1.00000
  Cl6 Cl 0.21343 0.61234 0.26033 1.00000
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