Cu2As8Se3I2

Alexandria ALEX

Alex-ID: agm009239054 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula

Cu2As8Se3I2

Alex-ID

agm009239054

Elements

Sites

Space group

Pbcm (#57)

Crystal system

orthorhombic

Volume

1,964.05

Å³

Cell a

10.0193

Cell b

13.2514

Cell c

14.7930

α angle

90.00

β angle

89.81

γ angle

89.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu2As8Se3I2

8.00 · 13.3%

32.00 · 53.3%

12.00 · 20.0%

8.00 · 13.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.1046

eV/atom

Corrected total energy

-242.6288

Raw total energy

-242.6288

Electronic Structure

Indirect band gap

1.3752

Direct band gap

1.3752

DOS at Fermi level

-0.0016

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B2C3D8_17_spg57

Decomposition

Cu2As8Se3I2

Computed at

2024-12-15 11:11:33.814758

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: agm009239054).

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 agm009239054
data_agm009239054
_cell_length_a     10.01928
_cell_length_b     13.25141
_cell_length_c     14.79301
_cell_angle_alpha  90.00117
_cell_angle_beta   89.81129
_cell_angle_gamma  89.96041
_cell_volume       1964.04970
_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
  Cu1 Cu 0.17528 0.06287 0.74986 1.00000
  Cu2 Cu 0.03237 0.61846 0.25013 1.00000
  Cu3 Cu 0.17526 0.43704 0.24987 1.00000
  Cu4 Cu 0.96761 0.11846 0.24988 1.00000
  Cu5 Cu 0.03239 0.88154 0.75012 1.00000
  Cu6 Cu 0.96763 0.38154 0.74987 1.00000
  Cu7 Cu 0.82472 0.93713 0.25014 1.00000
  Cu8 Cu 0.82474 0.56296 0.75013 1.00000
  As1 As 0.94616 0.69559 0.38729 1.00000
  As2 As 0.05343 0.19488 0.38691 1.00000
  As3 As 0.77954 0.66183 0.88345 1.00000
  As4 As 0.82873 0.56408 0.47740 1.00000
  As5 As 0.43818 0.25040 0.41516 1.00000
  As6 As 0.82889 0.93610 0.97743 1.00000
  As7 As 0.43810 0.25184 0.08263 1.00000
  As8 As 0.56183 0.75091 0.08479 1.00000
  As9 As 0.43813 0.24756 0.58259 1.00000
  As10 As 0.77926 0.66291 0.61775 1.00000
  As11 As 0.05384 0.30441 0.61271 1.00000
  As12 As 0.56182 0.74960 0.58484 1.00000
  As13 As 0.22074 0.33709 0.38225 1.00000
  As14 As 0.05374 0.19554 0.11272 1.00000
  As15 As 0.17111 0.06390 0.02257 1.00000
  As16 As 0.17064 0.43690 0.97639 1.00000
  As17 As 0.22070 0.16272 0.88227 1.00000
  As18 As 0.56187 0.75244 0.41741 1.00000
  As19 As 0.94657 0.80512 0.61309 1.00000
  As20 As 0.56190 0.74816 0.91737 1.00000
  As21 As 0.22046 0.33817 0.11655 1.00000
  As22 As 0.43817 0.24909 0.91521 1.00000
  As23 As 0.94626 0.80446 0.88728 1.00000
  As24 As 0.05345 0.30512 0.88694 1.00000
  As25 As 0.82941 0.93710 0.52371 1.00000
  As26 As 0.17059 0.06290 0.47629 1.00000
  As27 As 0.77955 0.83848 0.38351 1.00000
  As28 As 0.77930 0.83728 0.11773 1.00000
  As29 As 0.82936 0.56310 0.02361 1.00000
  As30 As 0.22045 0.16152 0.61649 1.00000
  As31 As 0.94655 0.69488 0.11306 1.00000
  As32 As 0.17127 0.43592 0.52260 1.00000
  Se1 Se 0.62180 0.92310 0.60582 1.00000
  Se2 Se 0.10380 0.75006 0.49978 1.00000
  Se3 Se 0.37829 0.42269 0.89432 1.00000
  Se4 Se 0.10383 0.74977 0.99978 1.00000
  Se5 Se 0.37820 0.07690 0.39418 1.00000
  Se6 Se 0.62121 0.57874 0.39620 1.00000
  Se7 Se 0.62171 0.57731 0.10568 1.00000
  Se8 Se 0.37879 0.42126 0.60380 1.00000
  Se9 Se 0.89620 0.24994 0.50022 1.00000
  Se10 Se 0.62138 0.92178 0.89621 1.00000
  Se11 Se 0.37862 0.07822 0.10379 1.00000
  Se12 Se 0.89617 0.25023 0.00022 1.00000
  I1 I 0.70850 0.38777 0.74926 1.00000
  I2 I 0.08735 0.94030 0.24932 1.00000
  I3 I 0.08736 0.55960 0.74937 1.00000
  I4 I 0.91264 0.44040 0.25063 1.00000
  I5 I 0.91265 0.05970 0.75068 1.00000
  I6 I 0.29150 0.61223 0.25074 1.00000
  I7 I 0.29152 0.88754 0.75073 1.00000
  I8 I 0.70848 0.11246 0.24927 1.00000

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