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TlFe2CuI8

Alexandria ALEX

Alex-ID: agm004882748 · Space group: C2/m (#12)

Basic Information

Formula
TlFe2CuI8
Alex-ID
agm004882748
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
492.77
ų
Cell a
7.1945
Å
Cell b
7.1945
Å
Cell c
10.1329
Å
α angle
85.69
°
β angle
85.69
°
γ angle
70.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFe2CuI8
Tl
1.00 · 8.3%
Fe
2.00 · 16.7%
Cu
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.2065
eV/atom
Corrected total energy
-38.3303
eV
Raw total energy
-38.3303
eV

Electronic Structure

Indirect band gap
0.1797
eV
Direct band gap
0.2949
eV
DOS at Fermi level
1.9692
Total magnetisation
10.0463
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

FeCuI4 TlFeI4

Computed at

2022-12-21 07:08:33.970428

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: agm004882748).

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 agm004882748
data_agm004882748
_cell_length_a     7.19453
_cell_length_b     7.19453
_cell_length_c     10.13288
_cell_angle_alpha  85.69203
_cell_angle_beta   85.69203
_cell_angle_gamma  70.65319
_cell_volume       492.77037
_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
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.62650 0.62650 0.22437 1.00000
  Fe2 Fe 0.37350 0.37350 0.77563 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  I1 I 0.75303 0.25393 0.78788 1.00000
  I2 I 0.76968 0.76968 0.01635 1.00000
  I3 I 0.70773 0.70773 0.44761 1.00000
  I4 I 0.29227 0.29227 0.55239 1.00000
  I5 I 0.23032 0.23032 0.98365 1.00000
  I6 I 0.25393 0.75303 0.78788 1.00000
  I7 I 0.74607 0.24697 0.21212 1.00000
  I8 I 0.24697 0.74607 0.21212 1.00000
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