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Ca(Tl3I4)2

Alexandria ALEX

Alex-ID: agm005999038 · Space group: P-31m (#162)

Basic Information

Formula
Ca(Tl3I4)2
Alex-ID
agm005999038
Elements
3
Sites
15
Space group
P-31m (#162)
Crystal system
trigonal
Volume
660.25
ų
Cell a
6.8940
Å
Cell b
10.5161
Å
Cell c
10.5161
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Tl3I4)2
Ca
1.00 · 6.7%
Tl
6.00 · 40.0%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.8140
eV/atom
Corrected total energy
-40.8112
eV
Raw total energy
-40.8112
eV

Electronic Structure

Indirect band gap
2.8602
eV
Direct band gap
2.8861
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_78_spg147

Decomposition

TlI CaI2

Computed at

2023-08-31 01:27:48.194944

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: agm005999038).

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 agm005999038
data_agm005999038
_cell_length_a     6.89399
_cell_length_b     10.51607
_cell_length_c     10.51607
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       660.24952
_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
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.71646 0.62236 0.00041 1.00000
  Tl2 Tl 0.71646 0.99959 0.62195 1.00000
  Tl3 Tl 0.71646 0.37805 0.37764 1.00000
  Tl4 Tl 0.28354 0.37764 0.99959 1.00000
  Tl5 Tl 0.28354 0.00041 0.37805 1.00000
  Tl6 Tl 0.28354 0.62195 0.62236 1.00000
  I1 I 0.74782 0.00007 0.25184 1.00000
  I2 I 0.74782 0.74816 0.74823 1.00000
  I3 I 0.74782 0.25177 0.99993 1.00000
  I4 I 0.25218 0.99993 0.74816 1.00000
  I5 I 0.25218 0.25184 0.25177 1.00000
  I6 I 0.25218 0.74823 0.00007 1.00000
  I7 I 0.50046 0.33333 0.66667 1.00000
  I8 I 0.49954 0.66667 0.33333 1.00000
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