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CuSb2S2(OF3)4

Alexandria ALEX

Alex-ID: agm010761742 · Space group: P-1 (#2)

Basic Information

Formula
CuSb2S2(OF3)4
Alex-ID
agm010761742
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
346.52
ų
Cell a
5.2000
Å
Cell b
7.8183
Å
Cell c
8.7107
Å
α angle
86.54
°
β angle
88.52
°
γ angle
78.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSb2S2(OF3)4
Cu
1.00 · 4.8%
Sb
2.00 · 9.5%
S
2.00 · 9.5%
O
4.00 · 19.0%
F
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-2.3004
eV/atom
Corrected total energy
-105.8470
eV
Raw total energy
-101.7109
eV

Electronic Structure

Indirect band gap
0.6410
eV
Direct band gap
0.6603
eV
DOS at Fermi level
-0.1676
Total magnetisation
1.0121
μB

Additional Information

Prototype ID

AB2C2D4E12_19_spg2

Decomposition

CuSbF6 SOF2 Sb2F7 CuS2(O3F)2 S(OF)2

Computed at

2025-01-01 01:16:49

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: agm010761742).

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 agm010761742
data_agm010761742
_cell_length_a     5.20002
_cell_length_b     7.81835
_cell_length_c     8.71069
_cell_angle_alpha  86.54436
_cell_angle_beta   88.52159
_cell_angle_gamma  78.63200
_cell_volume       346.52395
_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
  Sb1 Sb 0.03243 0.25674 0.24959 1.00000
  Sb2 Sb 0.96757 0.74326 0.75041 1.00000
  S1 S 0.50484 0.79320 0.22688 1.00000
  S2 S 0.49516 0.20680 0.77312 1.00000
  O1 O 0.40330 0.31034 0.62937 1.00000
  O2 O 0.59670 0.68966 0.37063 1.00000
  O3 O 0.27207 0.75989 0.15970 1.00000
  O4 O 0.72793 0.24011 0.84030 1.00000
  F1 F 0.82455 0.45066 0.13927 1.00000
  F2 F 0.17545 0.54934 0.86073 1.00000
  F3 F 0.16903 0.66320 0.56016 1.00000
  F4 F 0.83097 0.33680 0.43984 1.00000
  F5 F 0.78472 0.11361 0.21883 1.00000
  F6 F 0.21528 0.88639 0.78117 1.00000
  F7 F 0.76689 0.92942 0.62402 1.00000
  F8 F 0.23311 0.07058 0.37598 1.00000
  F9 F 0.27045 0.40391 0.30454 1.00000
  F10 F 0.72955 0.59609 0.69546 1.00000
  F11 F 0.76212 0.81753 0.92697 1.00000
  F12 F 0.23788 0.18247 0.07303 1.00000
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