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PuTl(AgI4)2

Alexandria ALEX

Alex-ID: agm004890785 · Space group: I-4m2 (#119)

Basic Information

Formula
PuTl(AgI4)2
Alex-ID
agm004890785
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
513.04
ų
Cell a
8.7350
Å
Cell b
8.7350
Å
Cell c
8.7350
Å
α angle
109.63
°
β angle
109.63
°
γ angle
109.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTl(AgI4)2
Pu
1.00 · 8.3%
Tl
1.00 · 8.3%
Ag
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-0.4513
eV/atom
Corrected total energy
-40.2176
eV
Raw total energy
-40.2176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
18.7284
Total magnetisation
-4.1035
μB

Additional Information

Prototype ID

ABC2D8_291_spg119

Decomposition

Pu(TlI3)2 PuI3 I AgI

Computed at

2022-08-10 04:02:36.538355

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: agm004890785).

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 agm004890785
data_agm004890785
_cell_length_a     8.73497
_cell_length_b     8.73497
_cell_length_c     8.73497
_cell_angle_alpha  109.62520
_cell_angle_beta   109.62520
_cell_angle_gamma  109.16370
_cell_volume       513.04200
_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
  Pu1 Pu 0.25000 0.75000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  I1 I 0.35927 0.03526 0.32401 1.00000
  I2 I 0.30488 0.50436 0.19948 1.00000
  I3 I 0.30488 0.10540 0.80052 1.00000
  I4 I 0.71125 0.03526 0.67599 1.00000
  I5 I 0.89460 0.69512 0.19948 1.00000
  I6 I 0.96474 0.28875 0.32401 1.00000
  I7 I 0.96474 0.64073 0.67599 1.00000
  I8 I 0.49564 0.69512 0.80052 1.00000
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