Cs5(AsSe3)2

Alexandria ALEX

Alex-ID: agm005654887 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Cs5(AsSe3)2

Alex-ID

agm005654887

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,063.21

Å³

Cell a

5.2835

Cell b

14.6870

Cell c

14.6423

α angle

90.00

β angle

69.35

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs5(AsSe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0418

eV/atom

Formation energy

-0.8271

eV/atom

Corrected total energy

-90.5535

Raw total energy

-90.5535

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

2.7685

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_70_spg14

Decomposition

Cs3AsSe4 CsAsSe2 Cs3AsSe3

Computed at

2023-06-21 19:09:48.166601

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: agm005654887).

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 agm005654887
data_agm005654887
_cell_length_a     5.28347
_cell_length_b     14.68705
_cell_length_c     14.64228
_cell_angle_alpha  89.99999
_cell_angle_beta   69.34859
_cell_angle_gamma  90.00000
_cell_volume       1063.21010
_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 0.25657 0.27960 0.49292 1.00000
  Cs2 Cs 0.74343 0.72040 0.50708 1.00000
  Cs3 Cs 0.74343 0.77960 0.00708 1.00000
  Cs4 Cs 0.25657 0.22040 0.99292 1.00000
  Cs5 Cs 0.44208 0.56847 0.31014 1.00000
  Cs6 Cs 0.55792 0.43153 0.68986 1.00000
  Cs7 Cs 0.55792 0.06847 0.18986 1.00000
  Cs8 Cs 0.44208 0.93153 0.81014 1.00000
  Cs9 Cs 0.50000 0.50000 0.00000 1.00000
  Cs10 Cs 0.50000 0.00000 0.50000 1.00000
  As1 As 0.98382 0.31930 0.27592 1.00000
  As2 As 0.01618 0.68070 0.72408 1.00000
  As3 As 0.01618 0.81930 0.22408 1.00000
  As4 As 0.98382 0.18070 0.77592 1.00000
  Se1 Se 0.91132 0.16890 0.34652 1.00000
  Se2 Se 0.08868 0.83110 0.65348 1.00000
  Se3 Se 0.08868 0.66890 0.15348 1.00000
  Se4 Se 0.91132 0.33110 0.84652 1.00000
  Se5 Se 0.47667 0.33313 0.19910 1.00000
  Se6 Se 0.52333 0.66687 0.80090 1.00000
  Se7 Se 0.52333 0.83313 0.30090 1.00000
  Se8 Se 0.47667 0.16687 0.69910 1.00000
  Se9 Se 0.84507 0.42487 0.40830 1.00000
  Se10 Se 0.15493 0.57513 0.59170 1.00000
  Se11 Se 0.15493 0.92487 0.09170 1.00000
  Se12 Se 0.84507 0.07513 0.90830 1.00000

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