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TlFe3Cl8

Alexandria ALEX

Alex-ID: agm005963323 · Space group: C2/m (#12)

Basic Information

Formula
TlFe3Cl8
Alex-ID
agm005963323
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.19
ų
Cell a
6.3115
Å
Cell b
6.3115
Å
Cell c
9.2599
Å
α angle
93.98
°
β angle
93.98
°
γ angle
68.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFe3Cl8
Tl
1.00 · 8.3%
Fe
3.00 · 25.0%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-1.1730
eV/atom
Corrected total energy
-51.8608
eV
Raw total energy
-51.8608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
12.0354
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB3C8_37_spg12

Decomposition

TlFeCl4 FeCl2

Computed at

2023-09-07 23:04:10.780313

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: agm005963323).

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 agm005963323
data_agm005963323
_cell_length_a     6.31150
_cell_length_b     6.31150
_cell_length_c     9.25987
_cell_angle_alpha  93.98174
_cell_angle_beta   93.98175
_cell_angle_gamma  68.58771
_cell_volume       342.19212
_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 0.00000 1.00000
  Fe1 Fe 0.62412 0.62412 0.29457 1.00000
  Fe2 Fe 0.37588 0.37588 0.70543 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.25194 0.76560 0.69482 1.00000
  Cl2 Cl 0.69575 0.69575 0.07716 1.00000
  Cl3 Cl 0.76560 0.25194 0.69482 1.00000
  Cl4 Cl 0.23350 0.23350 0.50916 1.00000
  Cl5 Cl 0.23440 0.74806 0.30518 1.00000
  Cl6 Cl 0.76650 0.76650 0.49084 1.00000
  Cl7 Cl 0.74806 0.23440 0.30518 1.00000
  Cl8 Cl 0.30425 0.30425 0.92284 1.00000
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