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CsTbI4

Alexandria ALEX

Alex-ID: agm003746277 · Space group: Immm (#71)

Basic Information

Formula
CsTbI4
Alex-ID
agm003746277
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
834.08
ų
Cell a
6.1328
Å
Cell b
13.8396
Å
Cell c
11.0015
Å
α angle
113.03
°
β angle
90.00
°
γ angle
102.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTbI4
Cs
2.00 · 16.7%
Tb
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-1.4371
eV/atom
Corrected total energy
-40.6240
eV
Raw total energy
-40.6240
eV

Electronic Structure

Indirect band gap
2.8968
eV
Direct band gap
3.0818
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1322_spg12

Decomposition

Cs3Tb2I9 TbI3

Computed at

2022-04-18 16:36:18.407853

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: agm003746277).

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 agm003746277
data_agm003746277
_cell_length_a     6.13275
_cell_length_b     13.83955
_cell_length_c     11.00147
_cell_angle_alpha  113.02595
_cell_angle_beta   90.00000
_cell_angle_gamma  102.80103
_cell_volume       834.07555
_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 0.25541 0.51082 0.25459 1.00000
  Cs2 Cs 0.74459 0.48918 0.74541 1.00000
  Tb1 Tb 0.09132 0.18263 0.59218 1.00000
  Tb2 Tb 0.90868 0.81737 0.40782 1.00000
  I1 I 0.00099 0.00197 0.31070 1.00000
  I2 I 0.17635 0.35269 0.87039 1.00000
  I3 I 0.82226 0.64452 0.51406 1.00000
  I4 I 0.58714 0.17427 0.58919 1.00000
  I5 I 0.41286 0.82573 0.41081 1.00000
  I6 I 0.17774 0.35548 0.48594 1.00000
  I7 I 0.82365 0.64731 0.12961 1.00000
  I8 I 0.99901 0.99803 0.68930 1.00000
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