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CuAsS2I

Alexandria ALEX

Alex-ID: agm005010445 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CuAsS2I
Alex-ID
agm005010445
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
266.51
ų
Cell a
4.9367
Å
Cell b
7.9420
Å
Cell c
7.3409
Å
α angle
112.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAsS2I
Cu
2.00 · 20.0%
As
2.00 · 20.0%
S
4.00 · 40.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-0.3249
eV/atom
Corrected total energy
-40.4782
eV
Raw total energy
-37.8244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

Cu3AsS4 As(S8I)3 AsSI AsI3

Computed at

2022-08-05 00:53:36.764181

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: agm005010445).

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 agm005010445
data_agm005010445
_cell_length_a     4.93673
_cell_length_b     7.94202
_cell_length_c     7.34095
_cell_angle_alpha  112.18751
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.50841
_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 0.25000 0.60928 0.41795 1.00000
  Cu2 Cu 0.75000 0.39072 0.58205 1.00000
  As1 As 0.25000 0.64432 0.92683 1.00000
  As2 As 0.75000 0.35568 0.07317 1.00000
  S1 S 0.75000 0.59485 0.37057 1.00000
  S2 S 0.25000 0.40515 0.62943 1.00000
  S3 S 0.75000 0.57547 0.89548 1.00000
  S4 S 0.25000 0.42453 0.10452 1.00000
  I1 I 0.25000 0.90936 0.72374 1.00000
  I2 I 0.75000 0.09064 0.27626 1.00000
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