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Ta3Tl2I9

Alexandria ALEX

Alex-ID: agm005608294 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ta3Tl2I9
Alex-ID
agm005608294
Elements
3
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,083.47
ų
Cell a
10.9792
Å
Cell b
11.0123
Å
Cell c
11.0123
Å
α angle
116.14
°
β angle
102.90
°
γ angle
102.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Tl2I9
Ta
6.00 · 21.4%
Tl
4.00 · 14.3%
I
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.4931
eV/atom
Corrected total energy
-122.2907
eV
Raw total energy
-122.2907
eV

Electronic Structure

Indirect band gap
1.3285
eV
Direct band gap
1.3325
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

Ta3I7 TlI

Computed at

2023-06-14 04:42:48.935379

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: agm005608294).

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 agm005608294
data_agm005608294
_cell_length_a     10.97917
_cell_length_b     11.01228
_cell_length_c     11.01228
_cell_angle_alpha  116.14219
_cell_angle_beta   102.90326
_cell_angle_gamma  102.90325
_cell_volume       1083.47302
_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 0.38901 0.10933 0.10933 1.00000
  Ta2 Ta 0.61099 0.89067 0.89067 1.00000
  Ta3 Ta 0.62635 0.03792 0.19584 1.00000
  Ta4 Ta 0.37365 0.80416 0.96208 1.00000
  Ta5 Ta 0.37365 0.96208 0.80416 1.00000
  Ta6 Ta 0.62635 0.19584 0.03792 1.00000
  Tl1 Tl 0.15946 0.55381 0.23267 1.00000
  Tl2 Tl 0.84054 0.76733 0.44619 1.00000
  Tl3 Tl 0.84054 0.44619 0.76733 1.00000
  Tl4 Tl 0.15946 0.23267 0.55381 1.00000
  I1 I 0.50000 0.20813 0.79187 1.00000
  I2 I 0.17406 0.49764 0.90160 1.00000
  I3 I 0.17406 0.90160 0.49764 1.00000
  I4 I 0.82594 0.50236 0.09840 1.00000
  I5 I 0.78130 0.72304 0.72304 1.00000
  I6 I 0.21870 0.27696 0.27696 1.00000
  I7 I 0.52025 0.40030 0.19121 1.00000
  I8 I 0.47975 0.80879 0.59970 1.00000
  I9 I 0.47975 0.59970 0.80879 1.00000
  I10 I 0.52025 0.19121 0.40030 1.00000
  I11 I 0.16854 0.69077 0.69077 1.00000
  I12 I 0.81096 0.90820 0.11481 1.00000
  I13 I 0.81096 0.11481 0.90820 1.00000
  I14 I 0.18904 0.09180 0.88519 1.00000
  I15 I 0.18904 0.88519 0.09180 1.00000
  I16 I 0.50000 0.79187 0.20813 1.00000
  I17 I 0.83146 0.30923 0.30923 1.00000
  I18 I 0.82594 0.09840 0.50236 1.00000
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