Navigation

HEAS Data Platform · Materials Science Database

CuSF

Alexandria ALEX

Alex-ID: agm005690260 · Space group: Fddd (#70)

Basic Information

Formula
CuSF
Alex-ID
agm005690260
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
178.00
ų
Cell a
4.3376
Å
Cell b
5.1760
Å
Cell c
8.9970
Å
α angle
84.20
°
β angle
76.05
°
γ angle
65.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSF
Cu
4.00 · 33.3%
S
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4424
eV/atom
Formation energy
-0.7474
eV/atom
Corrected total energy
-47.8002
eV
Raw total energy
-45.1463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
5.1752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9340_spg70

Decomposition

SF4 Cu2S2F CuF2

Computed at

2023-06-17 09:10:49.772928

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: agm005690260).

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 agm005690260
data_agm005690260
_cell_length_a     4.33759
_cell_length_b     5.17600
_cell_length_c     8.99702
_cell_angle_alpha  84.20271
_cell_angle_beta   76.05047
_cell_angle_gamma  65.22795
_cell_volume       177.99917
_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 0.87500 0.75000 0.25000 1.00000
  Cu2 Cu 0.87500 0.25000 0.75000 1.00000
  Cu3 Cu 0.87500 0.25000 0.25000 1.00000
  Cu4 Cu 0.37500 0.75000 0.75000 1.00000
  S1 S 0.02910 0.50000 0.50000 1.00000
  S2 S 0.27910 0.00000 0.00000 1.00000
  S3 S 0.47090 0.50000 0.50000 1.00000
  S4 S 0.72090 1.00000 1.00000 1.00000
  F1 F 0.34202 0.00000 0.31597 1.00000
  F2 F 0.65798 1.00000 0.68403 1.00000
  F3 F 0.40798 0.50000 0.18403 1.00000
  F4 F 0.09202 0.50000 0.81597 1.00000
Get direct link