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HEAS Data Platform · Materials Science Database

Cs3Cu2F7

Alexandria ALEX

Alex-ID: agm003350322 · Space group: Cmmm (#65)

Basic Information

Formula
Cs3Cu2F7
Alex-ID
agm003350322
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
220.65
ų
Cell a
4.2586
Å
Cell b
4.3285
Å
Cell c
12.1642
Å
α angle
100.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Cu2F7
Cs
3.00 · 25.0%
Cu
2.00 · 16.7%
F
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-2.3894
eV/atom
Corrected total energy
-49.5053
eV
Raw total energy
-49.5053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
1.8866
Total magnetisation
2.0253
μB

Additional Information

Prototype ID

A2B3C7_4_spg65

Decomposition

CsCuF3 Cs2CuF4

Computed at

2022-02-02 21:39:52.303075

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: agm003350322).

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 agm003350322
data_agm003350322
_cell_length_a     4.25865
_cell_length_b     4.32850
_cell_length_c     12.16423
_cell_angle_alpha  100.24858
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.65260
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.50000 0.67674 0.35349 1.00000
  Cs3 Cs 0.50000 0.32326 0.64651 1.00000
  Cu1 Cu 0.00000 0.91322 0.82645 1.00000
  Cu2 Cu 0.00000 0.08678 0.17355 1.00000
  F1 F 0.00000 0.41111 0.82222 1.00000
  F2 F 0.00000 0.83073 0.66147 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.00000 0.58889 0.17778 1.00000
  F5 F 0.50000 0.08873 0.17745 1.00000
  F6 F 0.50000 0.91127 0.82255 1.00000
  F7 F 0.00000 0.16927 0.33853 1.00000
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