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CsAlCuF6

Alexandria ALEX

Alex-ID: agm090000976 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
CsAlCuF6
Alex-ID
agm090000976
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
311.79
ų
Cell a
5.2571
Å
Cell b
5.2571
Å
Cell c
13.0267
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAlCuF6
Cs
2.00 · 11.1%
Al
2.00 · 11.1%
Cu
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-3.0269
eV/atom
Corrected total energy
-89.0542
eV
Raw total energy
-89.0542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3552
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD6_688_spg15

Decomposition

CsAlCuF6

Computed at

2025-03-15 04:06:57

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: agm090000976).

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 agm090000976
data_agm090000976
_cell_length_a     5.25712
_cell_length_b     5.25712
_cell_length_c     13.02667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       311.78773
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.33333 0.66667 0.25000 1.00000
  Al2 Al 0.66667 0.33333 0.75000 1.00000
  Cu1 Cu 0.33333 0.66667 0.75000 1.00000
  Cu2 Cu 0.66667 0.33333 0.25000 1.00000
  F1 F 0.03107 0.39887 0.16885 1.00000
  F2 F 0.96893 0.60113 0.83115 1.00000
  F3 F 0.60113 0.63220 0.16885 1.00000
  F4 F 0.39887 0.36780 0.83115 1.00000
  F5 F 0.36780 0.96893 0.16885 1.00000
  F6 F 0.63220 0.03107 0.83115 1.00000
  F7 F 0.60113 0.96893 0.33115 1.00000
  F8 F 0.39887 0.03107 0.66885 1.00000
  F9 F 0.36780 0.39887 0.33115 1.00000
  F10 F 0.63220 0.60113 0.66885 1.00000
  F11 F 0.03107 0.63220 0.33115 1.00000
  F12 F 0.96893 0.36780 0.66885 1.00000
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