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CsTbTlI6

Alexandria ALEX

Alex-ID: agm005099994 · Space group: P312 (#149)

Basic Information

Formula
CsTbTlI6
Alex-ID
agm005099994
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
489.37
ų
Cell a
8.2590
Å
Cell b
8.2591
Å
Cell c
8.2854
Å
α angle
90.01
°
β angle
89.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTbTlI6
Cs
1.00 · 11.1%
Tb
1.00 · 11.1%
Tl
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-1.0780
eV/atom
Corrected total energy
-26.8575
eV
Raw total energy
-26.8575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8346
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs3Tb2I9 CsI3 TbI3 TlI

Computed at

2022-12-15 20:39:19.112835

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: agm005099994).

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 agm005099994
data_agm005099994
_cell_length_a     8.25903
_cell_length_b     8.25911
_cell_length_c     8.28539
_cell_angle_alpha  90.00963
_cell_angle_beta   89.99066
_cell_angle_gamma  59.98532
_cell_volume       489.37444
_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
  Cs1 Cs 0.99995 0.99999 0.99999 1.00000
  Tb1 Tb 0.66663 0.66665 0.49999 1.00000
  Tl1 Tl 0.33335 0.33339 0.49999 1.00000
  I1 I 0.98148 0.39637 0.27697 1.00000
  I2 I 0.39633 0.98154 0.72301 1.00000
  I3 I 0.62209 0.39653 0.72303 1.00000
  I4 I 0.98128 0.62218 0.72304 1.00000
  I5 I 0.39650 0.62210 0.27694 1.00000
  I6 I 0.62216 0.98130 0.27695 1.00000
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