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Sr3Cu2(OF)4

Alexandria ALEX

Alex-ID: agm005252408 · Space group: I-4m2 (#119)

Basic Information

Formula
Sr3Cu2(OF)4
Alex-ID
agm005252408
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
171.99
ų
Cell a
12.0585
Å
Cell b
12.0585
Å
Cell c
12.0585
Å
α angle
161.74
°
β angle
161.74
°
γ angle
25.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cu2(OF)4
Sr
3.00 · 23.1%
Cu
2.00 · 15.4%
O
4.00 · 30.8%
F
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2735
eV/atom
Formation energy
-2.5821
eV/atom
Corrected total energy
-72.4703
eV
Raw total energy
-69.6611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
6.0699
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

A2B3C4D4_7_spg119

Decomposition

Sr(CuO2)2 SrF2

Computed at

2023-05-06 14:06:32.752565

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: agm005252408).

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 agm005252408
data_agm005252408
_cell_length_a     12.05850
_cell_length_b     12.05850
_cell_length_c     12.05850
_cell_angle_alpha  161.74483
_cell_angle_beta   161.74483
_cell_angle_gamma  25.92833
_cell_volume       171.99487
_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 0.25000 0.75000 0.50000 1.00000
  Sr2 Sr 0.42142 0.92142 0.50000 1.00000
  Sr3 Sr 0.07858 0.57858 0.50000 1.00000
  Cu1 Cu 0.66133 0.16133 0.50000 1.00000
  Cu2 Cu 0.83867 0.33867 0.50000 1.00000
  O1 O 0.65897 0.65897 0.00000 1.00000
  O2 O 0.34103 0.34103 0.00000 1.00000
  O3 O 0.83417 0.83417 0.00000 1.00000
  O4 O 0.16583 0.16583 0.00000 1.00000
  F1 F 0.75000 0.25000 0.50000 1.00000
  F2 F 0.57309 0.07309 0.50000 1.00000
  F3 F 0.92691 0.42691 0.50000 1.00000
  F4 F 0.00000 0.00000 0.00000 1.00000
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