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Ce(TlI2)6

Alexandria ALEX

Alex-ID: agm006126809 · Space group: R-3 (#148)

Basic Information

Formula
Ce(TlI2)6
Alex-ID
agm006126809
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
901.97
ų
Cell a
9.7875
Å
Cell b
9.7875
Å
Cell c
9.7875
Å
α angle
98.64
°
β angle
98.64
°
γ angle
98.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(TlI2)6
Ce
1.00 · 5.3%
Tl
6.00 · 31.6%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.6490
eV/atom
Corrected total energy
-51.0649
eV
Raw total energy
-51.0649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0397
Total magnetisation
0.6373
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Ce(TlI3)2 TlI I

Computed at

2023-09-03 15:53:58.958533

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: agm006126809).

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 agm006126809
data_agm006126809
_cell_length_a     9.78749
_cell_length_b     9.78748
_cell_length_c     9.78748
_cell_angle_alpha  98.64314
_cell_angle_beta   98.64314
_cell_angle_gamma  98.64312
_cell_volume       901.97026
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.16179 0.31344 0.64668 1.00000
  Tl2 Tl 0.68656 0.35332 0.83821 1.00000
  Tl3 Tl 0.35332 0.83821 0.68656 1.00000
  Tl4 Tl 0.83821 0.68656 0.35332 1.00000
  Tl5 Tl 0.31344 0.64668 0.16179 1.00000
  Tl6 Tl 0.64668 0.16179 0.31344 1.00000
  I1 I 0.42500 0.15320 0.57046 1.00000
  I2 I 0.15320 0.57046 0.42500 1.00000
  I3 I 0.57046 0.42500 0.15320 1.00000
  I4 I 0.57500 0.84680 0.42954 1.00000
  I5 I 0.84680 0.42954 0.57500 1.00000
  I6 I 0.42954 0.57500 0.84680 1.00000
  I7 I 0.01737 0.93014 0.69081 1.00000
  I8 I 0.30919 0.98263 0.06986 1.00000
  I9 I 0.06986 0.30919 0.98263 1.00000
  I10 I 0.98263 0.06986 0.30919 1.00000
  I11 I 0.69081 0.01737 0.93014 1.00000
  I12 I 0.93014 0.69081 0.01737 1.00000
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