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Cs4Sm3TiTe8

Alexandria ALEX

Alex-ID: agm004712349 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs4Sm3TiTe8
Alex-ID
agm004712349
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
635.78
ų
Cell a
9.0762
Å
Cell b
10.3384
Å
Cell c
9.0764
Å
α angle
116.04
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Sm3TiTe8
Cs
4.00 · 25.0%
Sm
3.00 · 18.8%
Ti
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-1.2239
eV/atom
Corrected total energy
-70.2078
eV
Raw total energy
-70.2078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.9246
Total magnetisation
1.0027
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Cs(Ti3Te4)4 Cs(TiTe2)4 Cs5(TiTe3)2 CsSmTe2

Computed at

2023-02-12 07:39:17.294234

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: agm004712349).

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 agm004712349
data_agm004712349
_cell_length_a     9.07621
_cell_length_b     10.33838
_cell_length_c     9.07641
_cell_angle_alpha  116.04147
_cell_angle_beta   119.99930
_cell_angle_gamma  90.00000
_cell_volume       635.77612
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.21774 0.68519 0.96753 1.00000
  Te2 Te 0.21761 0.68508 0.43522 1.00000
  Te3 Te 0.26796 0.30400 0.53592 1.00000
  Te4 Te 0.74979 0.68519 0.96753 1.00000
  Te5 Te 0.25021 0.31481 0.03247 1.00000
  Te6 Te 0.73204 0.69600 0.46408 1.00000
  Te7 Te 0.78239 0.31492 0.56478 1.00000
  Te8 Te 0.78226 0.31481 0.03247 1.00000
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