Navigation

HEAS Data Platform · Materials Science Database

TaTlI5

Alexandria ALEX

Alex-ID: agm005755312 · Space group: C2/c (#15)

Basic Information

Formula
TaTlI5
Alex-ID
agm005755312
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
703.80
ų
Cell a
9.3604
Å
Cell b
9.3604
Å
Cell c
11.7935
Å
α angle
79.30
°
β angle
120.14
°
γ angle
126.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTlI5
Ta
2.00 · 14.3%
Tl
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-0.4026
eV/atom
Corrected total energy
-49.5749
eV
Raw total energy
-49.5749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
10.2466
Total magnetisation
2.0099
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

Ta3I7 TlI TaI5

Computed at

2023-07-14 07:40:29.502821

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: agm005755312).

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 agm005755312
data_agm005755312
_cell_length_a     9.36042
_cell_length_b     9.36042
_cell_length_c     11.79351
_cell_angle_alpha  79.29761
_cell_angle_beta   120.13714
_cell_angle_gamma  126.97040
_cell_volume       703.79507
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.81191 0.56191 0.25000 1.00000
  Tl2 Tl 0.18809 0.43809 0.75000 1.00000
  I1 I 0.77319 0.90381 0.12310 1.00000
  I2 I 0.16699 0.90147 0.51748 1.00000
  I3 I 0.71929 0.34991 0.62310 1.00000
  I4 I 0.36871 0.11871 0.25000 1.00000
  I5 I 0.88398 0.64951 0.98252 1.00000
  I6 I 0.11602 0.35049 0.01748 1.00000
  I7 I 0.63129 0.88129 0.75000 1.00000
  I8 I 0.28071 0.65009 0.37690 1.00000
  I9 I 0.83301 0.09853 0.48252 1.00000
  I10 I 0.22681 0.09619 0.87690 1.00000
Get direct link