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CsSc5Se8

Alexandria ALEX

Alex-ID: agm006115094 · Space group: C2/m (#12)

Basic Information

Formula
CsSc5Se8
Alex-ID
agm006115094
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.11
ų
Cell a
3.9085
Å
Cell b
9.7704
Å
Cell c
10.2224
Å
α angle
104.14
°
β angle
101.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSc5Se8
Cs
1.00 · 7.1%
Sc
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7073
eV/atom
Corrected total energy
-84.3405
eV
Raw total energy
-84.3405
eV

Electronic Structure

Indirect band gap
1.0477
eV
Direct band gap
1.2011
eV
DOS at Fermi level
-0.0063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

CsSc5Se8

Computed at

2023-08-11 06:45:19.286479

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: agm006115094).

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 agm006115094
data_agm006115094
_cell_length_a     3.90850
_cell_length_b     9.77041
_cell_length_c     10.22243
_cell_angle_alpha  104.14210
_cell_angle_beta   101.02123
_cell_angle_gamma  90.00000
_cell_volume       371.11020
_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 0.50004 0.49997 0.00008 1.00000
  Sc1 Sc 0.29460 0.65692 0.58920 1.00000
  Sc2 Sc 0.70539 0.34301 0.41077 1.00000
  Sc3 Sc 0.34292 0.02739 0.68584 1.00000
  Sc4 Sc 0.65710 0.97262 0.31419 1.00000
  Sc5 Sc 0.00000 0.00007 0.00001 1.00000
  Se1 Se 0.23645 0.15662 0.47289 1.00000
  Se2 Se 0.76354 0.84332 0.52709 1.00000
  Se3 Se 0.16761 0.49140 0.33522 1.00000
  Se4 Se 0.83237 0.50851 0.66474 1.00000
  Se5 Se 0.08566 0.82343 0.17131 1.00000
  Se6 Se 0.91433 0.17667 0.82866 1.00000
  Se7 Se 0.42337 0.84290 0.84675 1.00000
  Se8 Se 0.57663 0.15719 0.15326 1.00000
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