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CeTl2InI6

Alexandria ALEX

Alex-ID: agm004963151 · Space group: P2_1/c (#14)

Basic Information

Formula
CeTl2InI6
Alex-ID
agm004963151
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
918.68
ų
Cell a
8.2873
Å
Cell b
9.1854
Å
Cell c
12.1019
Å
α angle
90.00
°
β angle
85.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTl2InI6
Ce
2.00 · 10.0%
Tl
4.00 · 20.0%
In
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.8940
eV/atom
Corrected total energy
-63.3546
eV
Raw total energy
-63.3546
eV

Electronic Structure

Indirect band gap
0.2614
eV
Direct band gap
0.2614
eV
DOS at Fermi level
7.5050
Total magnetisation
2.0003
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

CeTl2I5 InI

Computed at

2022-07-23 20:41:38.758047

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: agm004963151).

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 agm004963151
data_agm004963151
_cell_length_a     8.28732
_cell_length_b     9.18538
_cell_length_c     12.10193
_cell_angle_alpha  90.00000
_cell_angle_beta   85.74292
_cell_angle_gamma  90.00000
_cell_volume       918.68257
_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
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.03816 0.90155 0.27321 1.00000
  Tl2 Tl 0.53816 0.59845 0.77321 1.00000
  Tl3 Tl 0.96184 0.09845 0.72679 1.00000
  Tl4 Tl 0.46184 0.40155 0.22679 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  I1 I 0.31400 0.67142 0.05404 1.00000
  I2 I 0.81400 0.82858 0.55404 1.00000
  I3 I 0.68600 0.32858 0.94596 1.00000
  I4 I 0.18600 0.17142 0.44596 1.00000
  I5 I 0.34026 0.70912 0.41964 1.00000
  I6 I 0.84026 0.79088 0.91964 1.00000
  I7 I 0.65974 0.29088 0.58036 1.00000
  I8 I 0.15974 0.20912 0.08036 1.00000
  I9 I 0.84760 0.55815 0.24235 1.00000
  I10 I 0.34760 0.94185 0.74235 1.00000
  I11 I 0.15240 0.44185 0.75765 1.00000
  I12 I 0.65240 0.05815 0.25765 1.00000
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