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CsTbSnI6

Alexandria ALEX

Alex-ID: agm063678464 · Space group: P-31c (#163)

Basic Information

Formula
CsTbSnI6
Alex-ID
agm063678464
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
975.94
ų
Cell a
8.1572
Å
Cell b
8.1572
Å
Cell c
16.9360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTbSnI6
Cs
2.00 · 11.1%
Tb
2.00 · 11.1%
Sn
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.1551
eV/atom
Corrected total energy
-58.3770
eV
Raw total energy
-58.3770
eV

Electronic Structure

Indirect band gap
2.9152
eV
Direct band gap
2.9179
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_32_spg182

Decomposition

Cs3Tb2I9 TbI3 SnI2

Computed at

2024-10-16 01:52:42.206617

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: agm063678464).

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 agm063678464
data_agm063678464
_cell_length_a     8.15717
_cell_length_b     8.15717
_cell_length_c     16.93604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       975.93539
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.66667 0.33333 0.25000 1.00000
  Tb2 Tb 0.33333 0.66667 0.75000 1.00000
  Sn1 Sn 0.33333 0.66667 0.25000 1.00000
  Sn2 Sn 0.66667 0.33333 0.75000 1.00000
  I1 I 0.63042 0.61718 0.14372 1.00000
  I2 I 0.98675 0.36958 0.14372 1.00000
  I3 I 0.36958 0.98675 0.64372 1.00000
  I4 I 0.01325 0.63042 0.85628 1.00000
  I5 I 0.38282 0.36958 0.35628 1.00000
  I6 I 0.98675 0.61718 0.35628 1.00000
  I7 I 0.61718 0.98675 0.85628 1.00000
  I8 I 0.63042 0.01325 0.35628 1.00000
  I9 I 0.01325 0.38282 0.64372 1.00000
  I10 I 0.38282 0.01325 0.14372 1.00000
  I11 I 0.61718 0.63042 0.64372 1.00000
  I12 I 0.36958 0.38282 0.85628 1.00000
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