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TlTc2IO8

Alexandria ALEX

Alex-ID: agm004875148 · Space group: C2/m (#12)

Basic Information

Formula
TlTc2IO8
Alex-ID
agm004875148
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.54
ų
Cell a
5.5828
Å
Cell b
7.0856
Å
Cell c
7.7339
Å
α angle
59.19
°
β angle
68.84
°
γ angle
66.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTc2IO8
Tl
1.00 · 8.3%
Tc
2.00 · 16.7%
I
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-1.5080
eV/atom
Corrected total energy
-82.4101
eV
Raw total energy
-76.7917
eV

Electronic Structure

Indirect band gap
0.0653
eV
Direct band gap
0.0653
eV
DOS at Fermi level
4.6518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_944_spg12

Decomposition

TlTcO4 Tc2O7 I I2O5

Computed at

2023-01-07 15:29:28.413176

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: agm004875148).

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 agm004875148
data_agm004875148
_cell_length_a     5.58281
_cell_length_b     7.08557
_cell_length_c     7.73390
_cell_angle_alpha  59.18796
_cell_angle_beta   68.84258
_cell_angle_gamma  66.79907
_cell_volume       236.54398
_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 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.28406 0.21898 0.21291 1.00000
  Tc2 Tc 0.71594 0.78102 0.78709 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.86615 0.60799 0.65971 1.00000
  O2 O 0.66527 0.61792 0.05154 1.00000
  O3 O 0.13385 0.39201 0.34029 1.00000
  O4 O 0.33473 0.38208 0.94846 1.00000
  O5 O 0.59888 0.04497 0.27318 1.00000
  O6 O 0.40112 0.95503 0.72682 1.00000
  O7 O 0.08297 0.04497 0.27318 1.00000
  O8 O 0.91703 0.95503 0.72682 1.00000
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