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Sr2CuF5

Alexandria ALEX

Alex-ID: agm003469321 · Space group: P1 (#1)

Basic Information

Formula
Sr2CuF5
Alex-ID
agm003469321
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
139.58
ų
Cell a
6.4040
Å
Cell b
4.2636
Å
Cell c
7.2725
Å
α angle
114.02
°
β angle
121.13
°
γ angle
97.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CuF5
Sr
2.00 · 25.0%
Cu
1.00 · 12.5%
F
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1924
eV/atom
Formation energy
-3.3420
eV/atom
Corrected total energy
-41.3775
eV
Raw total energy
-41.3775
eV

Electronic Structure

Indirect band gap
2.0416
eV
Direct band gap
2.2548
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0595
μB

Additional Information

Prototype ID

AB2C5_529_spg1

Decomposition

Sr2CuF6 Cu SrF2

Computed at

2022-03-23 18:13:35.222833

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: agm003469321).

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 agm003469321
data_agm003469321
_cell_length_a     6.40404
_cell_length_b     4.26356
_cell_length_c     7.27249
_cell_angle_alpha  114.01813
_cell_angle_beta   121.13255
_cell_angle_gamma  97.57656
_cell_volume       139.58401
_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 0.42751 0.87303 0.75667 1.00000
  Sr2 Sr 0.73293 0.23210 0.48470 1.00000
  Cu1 Cu 0.07196 0.09171 0.12436 1.00000
  F1 F 0.87024 0.27864 0.22183 1.00000
  F2 F 0.15470 0.20553 0.64346 1.00000
  F3 F 0.67988 0.46355 0.81612 1.00000
  F4 F 0.28155 0.93249 0.03115 1.00000
  F5 F 0.55823 0.69995 0.47573 1.00000
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