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Sr2CuF6

Alexandria ALEX

Alex-ID: agm090245927 · Space group: Aem2 (#39)

Basic Information

Formula
Sr2CuF6
Alex-ID
agm090245927
Elements
3
Sites
18
Space group
Aem2 (#39)
Crystal system
orthorhombic
Volume
288.23
ų
Cell a
8.9720
Å
Cell b
8.9720
Å
Cell c
5.7812
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CuF6
Sr
4.00 · 22.2%
Cu
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-3.4123
eV/atom
Corrected total energy
-93.5456
eV
Raw total energy
-93.5456
eV

Electronic Structure

Indirect band gap
1.2348
eV
Direct band gap
1.2639
eV
DOS at Fermi level
-0.0075
Total magnetisation
1.9962
μB

Additional Information

Prototype ID

AB2C6_249_spg64

Decomposition

Sr2CuF6

Computed at

2025-03-15 04:53:16

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: agm090245927).

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 agm090245927
data_agm090245927
_cell_length_a     8.97195
_cell_length_b     8.97195
_cell_length_c     5.78121
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.73076
_cell_volume       288.22659
_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
  Sr1 Sr 0.28269 0.11076 0.75277 1.00000
  Sr2 Sr 0.61076 0.78269 0.75277 1.00000
  Sr3 Sr 0.11076 0.28269 0.24723 1.00000
  Sr4 Sr 0.78269 0.61076 0.24723 1.00000
  Cu1 Cu 0.77286 0.27286 0.70186 1.00000
  Cu2 Cu 0.27286 0.77286 0.29814 1.00000
  F1 F 0.44791 0.44791 0.50000 1.00000
  F2 F 0.44016 0.44016 0.00000 1.00000
  F3 F 0.94791 0.94791 0.50000 1.00000
  F4 F 0.94016 0.94016 0.00000 1.00000
  F5 F 0.20411 0.87167 0.07845 1.00000
  F6 F 0.76374 0.10617 0.48050 1.00000
  F7 F 0.87167 0.20411 0.92155 1.00000
  F8 F 0.10617 0.76374 0.51950 1.00000
  F9 F 0.70411 0.37167 0.92155 1.00000
  F10 F 0.26374 0.60617 0.51950 1.00000
  F11 F 0.37167 0.70411 0.07845 1.00000
  F12 F 0.60617 0.26374 0.48050 1.00000
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