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Cs13Ti2(In3Sb5)2

Alexandria ALEX

Alex-ID: agm009687664 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cs13Ti2(In3Sb5)2
Alex-ID
agm009687664
Elements
4
Sites
31
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,384.16
ų
Cell a
10.2858
Å
Cell b
10.3696
Å
Cell c
14.7488
Å
α angle
101.57
°
β angle
82.02
°
γ angle
115.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs13Ti2(In3Sb5)2
Cs
13.00 · 41.9%
Ti
2.00 · 6.5%
In
6.00 · 19.4%
Sb
10.00 · 32.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4273
eV/atom
Corrected total energy
-98.0108
eV
Raw total energy
-98.0108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.7604
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B6C10D13_0_spg2

Decomposition

Cs13Ti2(In3Sb5)2

Computed at

2024-08-25 00:06:39.454643

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: agm009687664).

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 agm009687664
data_agm009687664
_cell_length_a     10.28584
_cell_length_b     10.36959
_cell_length_c     14.74875
_cell_angle_alpha  101.57131
_cell_angle_beta   82.02242
_cell_angle_gamma  115.88534
_cell_volume       1384.16466
_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 0.86133 0.49884 0.35474 1.00000
  Cs2 Cs 0.13867 0.50116 0.64526 1.00000
  Cs3 Cs 0.57564 0.13848 0.88593 1.00000
  Cs4 Cs 0.42436 0.86152 0.11407 1.00000
  Cs5 Cs 0.78504 0.90771 0.43277 1.00000
  Cs6 Cs 0.21496 0.09229 0.56723 1.00000
  Cs7 Cs 0.69636 0.25877 0.59688 1.00000
  Cs8 Cs 0.30364 0.74123 0.40312 1.00000
  Cs9 Cs 0.50000 0.50000 0.00000 1.00000
  Cs10 Cs 0.93282 0.69176 0.09163 1.00000
  Cs11 Cs 0.06718 0.30824 0.90837 1.00000
  Cs12 Cs 0.85948 0.11103 0.16927 1.00000
  Cs13 Cs 0.14052 0.88897 0.83073 1.00000
  Ti1 Ti 0.73328 0.62133 0.77348 1.00000
  Ti2 Ti 0.26672 0.37867 0.22652 1.00000
  In1 In 0.80738 0.96586 0.70942 1.00000
  In2 In 0.19262 0.03414 0.29058 1.00000
  In3 In 0.44354 0.40309 0.41213 1.00000
  In4 In 0.55646 0.59691 0.58787 1.00000
  In5 In 0.56044 0.27713 0.17179 1.00000
  In6 In 0.43956 0.72287 0.82821 1.00000
  Sb1 Sb 0.55377 0.56787 0.25601 1.00000
  Sb2 Sb 0.44623 0.43213 0.74399 1.00000
  Sb3 Sb 0.74366 0.86465 0.89679 1.00000
  Sb4 Sb 0.25634 0.13535 0.10321 1.00000
  Sb5 Sb 0.12750 0.29178 0.39198 1.00000
  Sb6 Sb 0.87250 0.70822 0.60802 1.00000
  Sb7 Sb 0.50880 0.14429 0.35244 1.00000
  Sb8 Sb 0.49120 0.85571 0.64756 1.00000
  Sb9 Sb 0.85981 0.49755 0.84209 1.00000
  Sb10 Sb 0.14019 0.50245 0.15791 1.00000
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