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Li2PrAgCl6

Alexandria ALEX

Alex-ID: agm004961069 · Space group: R3 (#146)

Basic Information

Formula
Li2PrAgCl6
Alex-ID
agm004961069
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
241.40
ų
Cell a
6.7610
Å
Cell b
6.7672
Å
Cell c
7.2425
Å
α angle
62.06
°
β angle
62.15
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PrAgCl6
Li
2.00 · 20.0%
Pr
1.00 · 10.0%
Ag
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-2.0474
eV/atom
Corrected total energy
-39.4602
eV
Raw total energy
-39.4602
eV

Electronic Structure

Indirect band gap
3.7301
eV
Direct band gap
3.8562
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Li3AgCl4 PrCl3 AgCl

Computed at

2022-07-25 06:54:50.792571

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: agm004961069).

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 agm004961069
data_agm004961069
_cell_length_a     6.76104
_cell_length_b     6.76717
_cell_length_c     7.24251
_cell_angle_alpha  62.05913
_cell_angle_beta   62.14712
_cell_angle_gamma  59.95653
_cell_volume       241.40220
_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
  Li1 Li 0.51821 0.51718 0.44632 1.00000
  Li2 Li 0.01302 0.01230 0.96236 1.00000
  Pr1 Pr 0.31552 0.31550 0.05335 1.00000
  Ag1 Ag 0.80085 0.80176 0.59648 1.00000
  Cl1 Cl 0.62685 0.24048 0.24299 1.00000
  Cl2 Cl 0.24096 0.88947 0.24251 1.00000
  Cl3 Cl 0.88970 0.62677 0.24212 1.00000
  Cl4 Cl 0.38461 0.74220 0.74307 1.00000
  Cl5 Cl 0.74187 0.13085 0.74297 1.00000
  Cl6 Cl 0.12999 0.38510 0.74302 1.00000
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