Al3Cu3(Se2S)2

Alexandria ALEX

Alex-ID: agm016252991 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Al3Cu3(Se2S)2

Alex-ID

agm016252991

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

503.51

Å³

Cell a

10.3320

Cell b

10.3320

Cell c

6.7192

α angle

89.30

β angle

90.70

γ angle

135.41

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al3Cu3(Se2S)2

6.00 · 25.0%

8.00 · 33.3%

4.00 · 16.7%

Energy & Stability

Energy above hull

0.0074

eV/atom

Formation energy

-0.7774

eV/atom

Corrected total energy

-110.5250

Raw total energy

-107.8712

Electronic Structure

Indirect band gap

1.1401

Direct band gap

1.1401

DOS at Fermi level

-0.0029

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C3D4_31_spg9

Decomposition

AlCuS2 AlCuSe2

Computed at

2025-01-20 10:45:10

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: agm016252991).

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 agm016252991
data_agm016252991
_cell_length_a     10.33201
_cell_length_b     10.33201
_cell_length_c     6.71921
_cell_angle_alpha  89.29600
_cell_angle_beta   90.70400
_cell_angle_gamma  135.40935
_cell_volume       503.51145
_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
  Al1 Al 0.79606 0.46742 0.65484 1.00000
  Al2 Al 0.53258 0.20394 0.15484 1.00000
  Al3 Al 0.20770 0.54229 0.83110 1.00000
  Al4 Al 0.45771 0.79230 0.33110 1.00000
  Al5 Al 0.88181 0.87956 0.50280 1.00000
  Al6 Al 0.12044 0.11819 0.00280 1.00000
  Cu1 Cu 0.63941 0.64573 0.98653 1.00000
  Cu2 Cu 0.35427 0.36059 0.48653 1.00000
  Cu3 Cu 0.04973 0.72842 0.17918 1.00000
  Cu4 Cu 0.27158 0.95027 0.67918 1.00000
  Cu5 Cu 0.96516 0.28169 0.32702 1.00000
  Cu6 Cu 0.71831 0.03484 0.82702 1.00000
  Se1 Se 0.16200 0.58308 0.16689 1.00000
  Se2 Se 0.41692 0.83800 0.66689 1.00000
  Se3 Se 0.91674 0.33439 0.65799 1.00000
  Se4 Se 0.66561 0.08326 0.15799 1.00000
  Se5 Se 0.75291 0.50409 0.99491 1.00000
  Se6 Se 0.49591 0.24709 0.49491 1.00000
  Se7 Se 0.58594 0.66814 0.33285 1.00000
  Se8 Se 0.33186 0.41406 0.83285 1.00000
  S1 S 0.99608 0.75324 0.50328 1.00000
  S2 S 0.24676 0.00392 0.00328 1.00000
  S3 S 0.84797 0.92494 0.82486 1.00000
  S4 S 0.07506 0.15203 0.32486 1.00000

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