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PaTl(CuI4)2

Alexandria ALEX

Alex-ID: agm004875813 · Space group: C2/m (#12)

Basic Information

Formula
PaTl(CuI4)2
Alex-ID
agm004875813
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
517.00
ų
Cell a
7.3352
Å
Cell b
7.3352
Å
Cell c
10.1962
Å
α angle
88.82
°
β angle
88.82
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTl(CuI4)2
Pa
1.00 · 8.3%
Tl
1.00 · 8.3%
Cu
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.5513
eV/atom
Corrected total energy
-39.2020
eV
Raw total energy
-39.2020
eV

Electronic Structure

Indirect band gap
0.2138
eV
Direct band gap
0.2138
eV
DOS at Fermi level
2.2159
Total magnetisation
0.0928
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

TlI PaCuI6 Cu Cu3I4

Computed at

2022-12-21 06:58:14.544514

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: agm004875813).

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 agm004875813
data_agm004875813
_cell_length_a     7.33519
_cell_length_b     7.33519
_cell_length_c     10.19620
_cell_angle_alpha  88.82493
_cell_angle_beta   88.82493
_cell_angle_gamma  70.50804
_cell_volume       517.00147
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.64718 0.64718 0.22999 1.00000
  Cu2 Cu 0.35282 0.35282 0.77001 1.00000
  I1 I 0.75083 0.24781 0.79283 1.00000
  I2 I 0.75192 0.75192 0.00488 1.00000
  I3 I 0.71287 0.71287 0.45846 1.00000
  I4 I 0.28713 0.28713 0.54154 1.00000
  I5 I 0.24808 0.24808 0.99512 1.00000
  I6 I 0.24781 0.75083 0.79283 1.00000
  I7 I 0.75219 0.24917 0.20717 1.00000
  I8 I 0.24917 0.75219 0.20717 1.00000
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