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Cs2MgCu3F12

Alexandria ALEX

Alex-ID: agm030449359 · Space group: R-3m (#166)

Basic Information

Formula
Cs2MgCu3F12
Alex-ID
agm030449359
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
277.75
ų
Cell a
7.2792
Å
Cell b
7.2792
Å
Cell c
7.2792
Å
α angle
60.82
°
β angle
60.82
°
γ angle
60.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MgCu3F12
Cs
2.00 · 11.1%
Mg
1.00 · 5.6%
Cu
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4662
eV/atom
Corrected total energy
-77.0346
eV
Raw total energy
-77.0346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
6.5759
Total magnetisation
4.9703
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

CsCuF4 CsCu2F6 MgF2

Computed at

2024-12-26 12:33:26

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: agm030449359).

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 agm030449359
data_agm030449359
_cell_length_a     7.27915
_cell_length_b     7.27915
_cell_length_c     7.27915
_cell_angle_alpha  60.81627
_cell_angle_beta   60.81627
_cell_angle_gamma  60.81627
_cell_volume       277.74695
_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 0.62638 0.62638 0.62638 1.00000
  Cs2 Cs 0.37362 0.37362 0.37362 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  F1 F 0.31916 0.31916 0.92965 1.00000
  F2 F 0.92985 0.92985 0.32506 1.00000
  F3 F 0.92985 0.32506 0.92985 1.00000
  F4 F 0.31916 0.92965 0.31916 1.00000
  F5 F 0.32506 0.92985 0.92985 1.00000
  F6 F 0.92965 0.31916 0.31916 1.00000
  F7 F 0.68084 0.68084 0.07035 1.00000
  F8 F 0.07015 0.07015 0.67494 1.00000
  F9 F 0.07015 0.67494 0.07015 1.00000
  F10 F 0.68084 0.07035 0.68084 1.00000
  F11 F 0.67494 0.07015 0.07015 1.00000
  F12 F 0.07035 0.68084 0.68084 1.00000
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