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YCu2As2(SO2)2

Alexandria ALEX

Alex-ID: agm002229331 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
YCu2As2(SO2)2
Alex-ID
agm002229331
Elements
5
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.84
ų
Cell a
3.9407
Å
Cell b
3.9407
Å
Cell c
12.2266
Å
α angle
104.46
°
β angle
104.46
°
γ angle
88.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCu2As2(SO2)2
Y
1.00 · 9.1%
O
4.00 · 36.4%
As
2.00 · 18.2%
S
2.00 · 18.2%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-1.6810
eV/atom
Corrected total energy
-70.6603
eV
Raw total energy
-66.5242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_3_spg12

Decomposition

Cu12As4S13 Y2As4O9 Cu3S2 YAsO4 Y2O3

Computed at

2018-07-15 18:10:43

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: agm002229331).

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 agm002229331
data_agm002229331
_cell_length_a     3.94068
_cell_length_b     3.94069
_cell_length_c     12.22659
_cell_angle_alpha  104.45539
_cell_angle_beta   104.45511
_cell_angle_gamma  88.93577
_cell_volume       177.84187
_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
  Y1 Y 0.00000 0.00001 1.00000 1.00000
  O1 O 0.57320 0.03504 0.11741 1.00000
  O2 O 0.96498 0.42681 0.88259 1.00000
  O3 O 0.03503 0.57320 0.11741 1.00000
  O4 O 0.42681 0.96499 0.88259 1.00000
  As1 As 0.26687 0.26689 0.79756 1.00000
  As2 As 0.73314 0.73313 0.20244 1.00000
  S1 S 0.83337 0.83337 0.61165 1.00000
  S2 S 0.16664 0.16665 0.38835 1.00000
  Cu1 Cu 0.24373 0.75628 0.50000 1.00000
  Cu2 Cu 0.75628 0.24374 0.50000 1.00000
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