Cs5(ScS3)2

Alexandria ALEX

Alex-ID: agm005673485 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Cs5(ScS3)2

Alex-ID

agm005673485

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,095.12

Å³

Cell a

8.2050

Cell b

8.2051

Cell c

18.3018

α angle

80.05

β angle

80.05

γ angle

65.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs5(ScS3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0822

eV/atom

Formation energy

-1.6837

eV/atom

Corrected total energy

-127.1969

Raw total energy

-119.2354

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0202

DOS at Fermi level

22.7076

Total magnetisation

2.1714

μB

Additional Information

Prototype ID

A2B5C6_132_spg15

Decomposition

Cs3ScS3 CsSc3S5 CsS

Computed at

2023-06-21 18:51:28.690829

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: agm005673485).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673485
data_agm005673485
_cell_length_a     8.20505
_cell_length_b     8.20505
_cell_length_c     18.30175
_cell_angle_alpha  80.04963
_cell_angle_beta   80.04964
_cell_angle_gamma  65.24723
_cell_volume       1095.11981
_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 0.68629 0.21079 0.99873 1.00000
  Cs2 Cs 0.78921 0.31371 0.50127 1.00000
  Cs3 Cs 0.31371 0.78921 0.00127 1.00000
  Cs4 Cs 0.21079 0.68629 0.49873 1.00000
  Cs5 Cs 0.74429 0.94152 0.72161 1.00000
  Cs6 Cs 0.05848 0.25571 0.77839 1.00000
  Cs7 Cs 0.25571 0.05848 0.27839 1.00000
  Cs8 Cs 0.94152 0.74429 0.22161 1.00000
  Cs9 Cs 0.36702 0.63298 0.75000 1.00000
  Cs10 Cs 0.63298 0.36702 0.25000 1.00000
  Sc1 Sc 0.35904 0.09660 0.57175 1.00000
  Sc2 Sc 0.90340 0.64096 0.92825 1.00000
  Sc3 Sc 0.64096 0.90340 0.42825 1.00000
  Sc4 Sc 0.09660 0.35904 0.07175 1.00000
  S1 S 0.10840 0.01986 0.62573 1.00000
  S2 S 0.98014 0.89160 0.87427 1.00000
  S3 S 0.89160 0.98014 0.37427 1.00000
  S4 S 0.01986 0.10840 0.12573 1.00000
  S5 S 0.39352 0.30811 0.63821 1.00000
  S6 S 0.69189 0.60648 0.86179 1.00000
  S7 S 0.60648 0.69189 0.36179 1.00000
  S8 S 0.30811 0.39352 0.13821 1.00000
  S9 S 0.63524 0.80940 0.56488 1.00000
  S10 S 0.19060 0.36476 0.93512 1.00000
  S11 S 0.36476 0.19060 0.43512 1.00000
  S12 S 0.80940 0.63524 0.06488 1.00000

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