CsAl5(ZnSe3)4

Alexandria ALEX

Alex-ID: agm021124375 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsAl5(ZnSe3)4

Alex-ID

agm021124375

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

572.00

Å³

Cell a

8.8204

Cell b

8.8679

Cell c

8.8951

α angle

107.63

β angle

107.38

γ angle

107.36

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsAl5(ZnSe3)4

1.00 · 4.5%

5.00 · 22.7%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0012

eV/atom

Formation energy

-0.8818

eV/atom

Corrected total energy

-85.9845

Raw total energy

-85.9845

Electronic Structure

Indirect band gap

2.1586

Direct band gap

2.1586

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C5D12_8_spg1

Decomposition

CsAl5(ZnSe3)4

Computed at

2025-01-30 15:53:09

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: agm021124375).

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 agm021124375
data_agm021124375
_cell_length_a     8.82043
_cell_length_b     8.86793
_cell_length_c     8.89506
_cell_angle_alpha  107.63472
_cell_angle_beta   107.38497
_cell_angle_gamma  107.36119
_cell_volume       572.00311
_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 0.00338 0.00165 0.00411 1.00000
  Al1 Al 0.65904 0.51326 0.05912 1.00000
  Al2 Al 0.50826 0.06010 0.65788 1.00000
  Al3 Al 0.06741 0.66635 0.51798 1.00000
  Al4 Al 0.81237 0.98231 0.43855 1.00000
  Al5 Al 0.97998 0.44045 0.81622 1.00000
  Zn1 Zn 0.29501 0.37178 0.60348 1.00000
  Zn2 Zn 0.36355 0.59757 0.28362 1.00000
  Zn3 Zn 0.60480 0.28797 0.36880 1.00000
  Zn4 Zn 0.43833 0.81262 0.98081 1.00000
  Se1 Se 0.07039 0.21764 0.69662 1.00000
  Se2 Se 0.21028 0.69194 0.07135 1.00000
  Se3 Se 0.70237 0.07440 0.22158 1.00000
  Se4 Se 0.30544 0.92739 0.76623 1.00000
  Se5 Se 0.92062 0.76806 0.30852 1.00000
  Se6 Se 0.76682 0.30303 0.92023 1.00000
  Se7 Se 0.55937 0.62030 0.85121 1.00000
  Se8 Se 0.62004 0.85102 0.55203 1.00000
  Se9 Se 0.85404 0.55685 0.62432 1.00000
  Se10 Se 0.36942 0.14326 0.44468 1.00000
  Se11 Se 0.14455 0.44872 0.37301 1.00000
  Se12 Se 0.44988 0.36871 0.14504 1.00000

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