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Cs2ZnCu3F10

Alexandria ALEX

Alex-ID: agm019853901 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cs2ZnCu3F10
Alex-ID
agm019853901
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
261.45
ų
Cell a
6.8414
Å
Cell b
6.7817
Å
Cell c
7.4001
Å
α angle
96.17
°
β angle
118.07
°
γ angle
112.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZnCu3F10
Cs
2.00 · 12.5%
Zn
1.00 · 6.3%
Cu
3.00 · 18.8%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3062
eV/atom
Corrected total energy
-66.3849
eV
Raw total energy
-66.3849
eV

Electronic Structure

Indirect band gap
0.1874
eV
Direct band gap
0.1874
eV
DOS at Fermi level
3.4903
Total magnetisation
3.0396
μB

Additional Information

Prototype ID

AB2C3D10_1_spg2

Decomposition

Cs2ZnCu3F10

Computed at

2025-01-17 23:32:04

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: agm019853901).

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 agm019853901
data_agm019853901
_cell_length_a     6.84141
_cell_length_b     6.78170
_cell_length_c     7.40009
_cell_angle_alpha  96.16883
_cell_angle_beta   118.06644
_cell_angle_gamma  112.64818
_cell_volume       261.44853
_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 0.25240 0.61570 0.37716 1.00000
  Cs2 Cs 0.74760 0.38430 0.62284 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  F1 F 0.23463 0.90043 0.69910 1.00000
  F2 F 0.76537 0.09957 0.30090 1.00000
  F3 F 0.69819 0.72050 0.90328 1.00000
  F4 F 0.30181 0.27950 0.09672 1.00000
  F5 F 0.76572 0.68119 0.32947 1.00000
  F6 F 0.67362 0.30274 0.00223 1.00000
  F7 F 0.23428 0.31881 0.67053 1.00000
  F8 F 0.32638 0.69726 0.99777 1.00000
  F9 F 0.84122 0.98812 0.70569 1.00000
  F10 F 0.15878 0.01188 0.29431 1.00000
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