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TaTl2I7

Alexandria ALEX

Alex-ID: agm005849331 · Space group: C2/c (#15)

Basic Information

Formula
TaTl2I7
Alex-ID
agm005849331
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
933.74
ų
Cell a
9.0576
Å
Cell b
12.0584
Å
Cell c
10.3164
Å
α angle
85.23
°
β angle
63.96
°
γ angle
67.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTl2I7
Ta
2.00 · 10.0%
Tl
4.00 · 20.0%
I
14.00 · 70.0%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
-0.4005
eV/atom
Corrected total energy
-62.8823
eV
Raw total energy
-62.8823
eV

Electronic Structure

Indirect band gap
0.6669
eV
Direct band gap
0.6757
eV
DOS at Fermi level
-0.7755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_281_spg15

Decomposition

TlI TaI5

Computed at

2023-07-26 04:04:14.202892

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: agm005849331).

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 agm005849331
data_agm005849331
_cell_length_a     9.05756
_cell_length_b     12.05836
_cell_length_c     10.31641
_cell_angle_alpha  85.23000
_cell_angle_beta   63.96065
_cell_angle_gamma  67.94032
_cell_volume       933.73632
_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
  Ta1 Ta 0.98001 0.25000 0.75000 1.00000
  Ta2 Ta 0.01999 0.75000 0.25000 1.00000
  Tl1 Tl 0.67395 0.96469 0.68527 1.00000
  Tl2 Tl 0.67609 0.46469 0.18527 1.00000
  Tl3 Tl 0.32391 0.53531 0.81473 1.00000
  Tl4 Tl 0.32605 0.03531 0.31473 1.00000
  I1 I 0.74906 0.49497 0.83869 1.00000
  I2 I 0.91728 0.99497 0.33869 1.00000
  I3 I 0.20357 0.82231 0.97597 1.00000
  I4 I 0.35625 0.18592 0.57082 1.00000
  I5 I 0.64082 0.25000 0.75000 1.00000
  I6 I 0.99816 0.32231 0.47597 1.00000
  I7 I 0.11299 0.31408 0.92918 1.00000
  I8 I 0.88701 0.68592 0.07082 1.00000
  I9 I 0.00184 0.67769 0.52403 1.00000
  I10 I 0.35918 0.75000 0.25000 1.00000
  I11 I 0.64375 0.81408 0.42918 1.00000
  I12 I 0.79643 0.17769 0.02403 1.00000
  I13 I 0.08272 0.00503 0.66131 1.00000
  I14 I 0.25094 0.50503 0.16131 1.00000
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