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CuAs2S2(OF3)4

Alexandria ALEX

Alex-ID: agm010758753 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CuAs2S2(OF3)4
Alex-ID
agm010758753
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
327.33
ų
Cell a
5.0952
Å
Cell b
7.6468
Å
Cell c
8.4553
Å
α angle
88.63
°
β angle
91.43
°
γ angle
96.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAs2S2(OF3)4
Cu
1.00 · 4.8%
As
2.00 · 9.5%
S
2.00 · 9.5%
O
4.00 · 19.0%
F
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-2.1750
eV/atom
Corrected total energy
-104.2690
eV
Raw total energy
-100.1330
eV

Electronic Structure

Indirect band gap
0.6934
eV
Direct band gap
0.7149
eV
DOS at Fermi level
-0.1980
Total magnetisation
1.0274
μB

Additional Information

Prototype ID

AB2C2D4E12_19_spg2

Decomposition

S(OF)2 CuF2 AsF3

Computed at

2025-01-03 05:58:03

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: agm010758753).

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 agm010758753
data_agm010758753
_cell_length_a     5.09524
_cell_length_b     7.64679
_cell_length_c     8.45533
_cell_angle_alpha  88.62918
_cell_angle_beta   91.43452
_cell_angle_gamma  96.20294
_cell_volume       327.33285
_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 0.50000 0.50000 0.50000 1.00000
  As1 As 0.07725 0.75511 0.73062 1.00000
  As2 As 0.92275 0.24489 0.26938 1.00000
  S1 S 0.49188 0.20763 0.78168 1.00000
  S2 S 0.50812 0.79237 0.21832 1.00000
  O1 O 0.40642 0.68881 0.35865 1.00000
  O2 O 0.59358 0.31119 0.64135 1.00000
  O3 O 0.24537 0.24660 0.84290 1.00000
  O4 O 0.75463 0.75340 0.15710 1.00000
  F1 F 0.91588 0.57686 0.83525 1.00000
  F2 F 0.08412 0.42314 0.16475 1.00000
  F3 F 0.09841 0.31911 0.44609 1.00000
  F4 F 0.90159 0.68089 0.55391 1.00000
  F5 F 0.84018 0.89445 0.77292 1.00000
  F6 F 0.15982 0.10555 0.22708 1.00000
  F7 F 0.74241 0.07810 0.38344 1.00000
  F8 F 0.25759 0.92190 0.61656 1.00000
  F9 F 0.33331 0.60784 0.68074 1.00000
  F10 F 0.66669 0.39216 0.31926 1.00000
  F11 F 0.72539 0.18284 0.10215 1.00000
  F12 F 0.27461 0.81716 0.89785 1.00000
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