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KSr2CuF8

Alexandria ALEX

Alex-ID: agm004909986 · Space group: P-1 (#2)

Basic Information

Formula
KSr2CuF8
Alex-ID
agm004909986
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
199.34
ų
Cell a
4.3055
Å
Cell b
5.7520
Å
Cell c
8.1823
Å
α angle
95.41
°
β angle
84.97
°
γ angle
97.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSr2CuF8
K
1.00 · 8.3%
Sr
2.00 · 16.7%
Cu
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-3.1478
eV/atom
Corrected total energy
-57.7789
eV
Raw total energy
-57.7789
eV

Electronic Structure

Indirect band gap
0.4986
eV
Direct band gap
0.5046
eV
DOS at Fermi level
-0.7505
Total magnetisation
-0.1342
μB

Additional Information

Prototype ID

ABC2D8_524_spg2

Decomposition

KCuF4 SrF2

Computed at

2022-12-20 09:19:34.371245

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: agm004909986).

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 agm004909986
data_agm004909986
_cell_length_a     4.30545
_cell_length_b     5.75203
_cell_length_c     8.18226
_cell_angle_alpha  95.41190
_cell_angle_beta   84.96841
_cell_angle_gamma  97.68038
_cell_volume       199.34166
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Sr1 Sr 0.47158 0.49227 0.74785 1.00000
  Sr2 Sr 0.52842 0.50773 0.25215 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  F1 F 0.06253 0.68052 0.22672 1.00000
  F2 F 0.64910 0.78651 0.00334 1.00000
  F3 F 0.87074 0.15089 0.19032 1.00000
  F4 F 0.93747 0.31948 0.77328 1.00000
  F5 F 0.35090 0.21349 0.99666 1.00000
  F6 F 0.12926 0.84911 0.80968 1.00000
  F7 F 0.47714 0.73026 0.52005 1.00000
  F8 F 0.52286 0.26974 0.47995 1.00000
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