Navigation

HEAS Data Platform · Materials Science Database

CsCuHF6

Alexandria ALEX

Alex-ID: agm007668920 · Space group: P-1 (#2)

Basic Information

Formula
CsCuHF6
Alex-ID
agm007668920
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
148.47
ų
Cell a
5.9773
Å
Cell b
5.3143
Å
Cell c
5.7627
Å
α angle
103.44
°
β angle
90.20
°
γ angle
122.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCuHF6
Cs
1.00 · 11.1%
Cu
1.00 · 11.1%
H
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-1.9697
eV/atom
Corrected total energy
-34.5066
eV
Raw total energy
-34.5066
eV

Electronic Structure

Indirect band gap
0.5798
eV
Direct band gap
0.6218
eV
DOS at Fermi level
-0.5574
Total magnetisation
1.1515
μB

Additional Information

Prototype ID

ABCD6_614_spg1

Decomposition

CsCuF5 HF

Computed at

2024-03-06 03:00:06.646526

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: agm007668920).

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 agm007668920
data_agm007668920
_cell_length_a     5.97726
_cell_length_b     5.31426
_cell_length_c     5.76274
_cell_angle_alpha  103.43589
_cell_angle_beta   90.20243
_cell_angle_gamma  122.41108
_cell_volume       148.46756
_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 0.88881 0.72169 0.00003 1.00000
  Cu1 Cu 0.38889 0.72221 0.49997 1.00000
  H1 H 0.38898 0.22228 0.49993 1.00000
  F1 F 0.73931 0.86675 0.51278 1.00000
  F2 F 0.45815 0.96257 0.80399 1.00000
  F3 F 0.03850 0.57782 0.48720 1.00000
  F4 F 0.33904 0.37921 0.63043 1.00000
  F5 F 0.31960 0.48190 0.19597 1.00000
  F6 F 0.43891 0.06552 0.36961 1.00000
Get direct link