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Tl2Tc(I2F)2

Alexandria ALEX

Alex-ID: agm004565740 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Tc(I2F)2
Alex-ID
agm004565740
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.02
ų
Cell a
6.9727
Å
Cell b
7.2081
Å
Cell c
7.2081
Å
α angle
69.12
°
β angle
99.22
°
γ angle
99.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Tc(I2F)2
Tl
2.00 · 22.2%
Tc
1.00 · 11.1%
I
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.9958
eV/atom
Corrected total energy
-33.1025
eV
Raw total energy
-33.1025
eV

Electronic Structure

Indirect band gap
0.5465
eV
Direct band gap
0.7943
eV
DOS at Fermi level
-0.1353
Total magnetisation
2.9859
μB

Additional Information

Prototype ID

AB2C2D4_203_spg12

Decomposition

Tl2TcF6 TcI4 TlI

Computed at

2022-06-19 14:35:10.827215

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: agm004565740).

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 agm004565740
data_agm004565740
_cell_length_a     6.97272
_cell_length_b     7.20806
_cell_length_c     7.20806
_cell_angle_alpha  69.12419
_cell_angle_beta   99.22014
_cell_angle_gamma  99.22014
_cell_volume       332.02468
_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 0.37916 0.65666 0.65666 1.00000
  Tl2 Tl 0.62084 0.34334 0.34334 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  I1 I 0.24743 0.65624 0.13102 1.00000
  I2 I 0.75257 0.86898 0.34376 1.00000
  I3 I 0.75257 0.34376 0.86898 1.00000
  I4 I 0.24743 0.13102 0.65624 1.00000
  F1 F 0.37404 0.13459 0.13459 1.00000
  F2 F 0.62596 0.86541 0.86541 1.00000
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