Cs5(SiTe3)2

Alexandria ALEX

Alex-ID: agm005673104 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Cs5(SiTe3)2

Alex-ID

agm005673104

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,358.81

Å³

Cell a

8.7914

Cell b

8.7914

Cell c

19.6572

α angle

80.27

β angle

80.27

γ angle

65.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs5(SiTe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0632

eV/atom

Formation energy

-0.7174

eV/atom

Corrected total energy

-86.6102

Raw total energy

-86.6102

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0101

DOS at Fermi level

11.2486

Total magnetisation

0.6391

μB

Additional Information

Prototype ID

A2B5C6_132_spg15

Decomposition

Cs4SiTe4 Cs2Si2Te5 Si

Computed at

2023-06-20 21:26:10.491324

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: agm005673104).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673104
data_agm005673104
_cell_length_a     8.79140
_cell_length_b     8.79140
_cell_length_c     19.65722
_cell_angle_alpha  80.26621
_cell_angle_beta   80.26622
_cell_angle_gamma  65.93935
_cell_volume       1358.81497
_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 0.68652 0.21549 0.99948 1.00000
  Cs2 Cs 0.78451 0.31348 0.50052 1.00000
  Cs3 Cs 0.31348 0.78451 0.00052 1.00000
  Cs4 Cs 0.21549 0.68652 0.49948 1.00000
  Cs5 Cs 0.75603 0.92499 0.71994 1.00000
  Cs6 Cs 0.07501 0.24397 0.78006 1.00000
  Cs7 Cs 0.24397 0.07501 0.28006 1.00000
  Cs8 Cs 0.92499 0.75603 0.21994 1.00000
  Cs9 Cs 0.36774 0.63226 0.75000 1.00000
  Cs10 Cs 0.63226 0.36774 0.25000 1.00000
  Si1 Si 0.37100 0.08473 0.57129 1.00000
  Si2 Si 0.91527 0.62900 0.92871 1.00000
  Si3 Si 0.62900 0.91527 0.42871 1.00000
  Si4 Si 0.08473 0.37100 0.07129 1.00000
  Te1 Te 0.11764 0.02173 0.62508 1.00000
  Te2 Te 0.97827 0.88236 0.87492 1.00000
  Te3 Te 0.88236 0.97827 0.37492 1.00000
  Te4 Te 0.02173 0.11764 0.12508 1.00000
  Te5 Te 0.40664 0.29342 0.63658 1.00000
  Te6 Te 0.70658 0.59336 0.86342 1.00000
  Te7 Te 0.59336 0.70658 0.36342 1.00000
  Te8 Te 0.29342 0.40664 0.13658 1.00000
  Te9 Te 0.63597 0.79667 0.56294 1.00000
  Te10 Te 0.20333 0.36403 0.93706 1.00000
  Te11 Te 0.36403 0.20333 0.43706 1.00000
  Te12 Te 0.79667 0.63597 0.06294 1.00000

Get direct link