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PrTl(AgI3)2

Alexandria ALEX

Alex-ID: agm004961237 · Space group: R3 (#146)

Basic Information

Formula
PrTl(AgI3)2
Alex-ID
agm004961237
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
400.86
ų
Cell a
7.9896
Å
Cell b
7.9909
Å
Cell c
8.5991
Å
α angle
62.33
°
β angle
62.28
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTl(AgI3)2
Pr
1.00 · 10.0%
Tl
1.00 · 10.0%
Ag
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.7427
eV/atom
Corrected total energy
-29.5804
eV
Raw total energy
-29.5804
eV

Electronic Structure

Indirect band gap
1.8252
eV
Direct band gap
1.8923
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

PrTl2I5 PrI3 AgI

Computed at

2022-07-17 14:19:22.901315

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: agm004961237).

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 agm004961237
data_agm004961237
_cell_length_a     7.98959
_cell_length_b     7.99093
_cell_length_c     8.59913
_cell_angle_alpha  62.32822
_cell_angle_beta   62.27913
_cell_angle_gamma  59.90309
_cell_volume       400.86395
_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
  Pr1 Pr 0.32551 0.32500 0.02330 1.00000
  Tl1 Tl 0.81021 0.81111 0.56704 1.00000
  Ag1 Ag 0.50848 0.50796 0.47609 1.00000
  Ag2 Ag 0.99699 0.99731 0.00965 1.00000
  I1 I 0.60224 0.25931 0.23359 1.00000
  I2 I 0.25962 0.90407 0.23499 1.00000
  I3 I 0.90391 0.60153 0.23444 1.00000
  I4 I 0.35247 0.74990 0.74677 1.00000
  I5 I 0.75017 0.15184 0.74453 1.00000
  I6 I 0.15199 0.35357 0.74479 1.00000
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