CuSb2(XeF4)6

Alexandria ALEX

Alex-ID: agm005229773 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula

CuSb2(XeF4)6

Alex-ID

agm005229773

Elements

Sites

Space group

R-3 (#148)

Crystal system

trigonal

Volume

709.45

Å³

Cell a

9.7061

Cell b

9.7061

Cell c

9.7061

α angle

64.43

β angle

64.43

γ angle

64.43

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CuSb2(XeF4)6

1.00 · 3.0%

2.00 · 6.1%

6.00 · 18.2%

24.00 · 72.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.5897

eV/atom

Corrected total energy

-99.0924

Raw total energy

-99.0924

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.8785

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

AB2C6D24_0_spg148

Decomposition

CuSb2(XeF4)6

Computed at

2024-10-04 11:04:44

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: agm005229773).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005229773
data_agm005229773
_cell_length_a     9.70607
_cell_length_b     9.70607
_cell_length_c     9.70607
_cell_angle_alpha  64.43196
_cell_angle_beta   64.43196
_cell_angle_gamma  64.43196
_cell_volume       709.45247
_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
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.24614 0.24614 0.24614 1.00000
  Sb2 Sb 0.75386 0.75386 0.75386 1.00000
  Xe1 Xe 0.29340 0.18647 0.76930 1.00000
  Xe2 Xe 0.76930 0.29340 0.18647 1.00000
  Xe3 Xe 0.81353 0.23070 0.70660 1.00000
  Xe4 Xe 0.18647 0.76930 0.29340 1.00000
  Xe5 Xe 0.23070 0.70660 0.81353 1.00000
  Xe6 Xe 0.70660 0.81353 0.23070 1.00000
  F1 F 0.86247 0.63218 0.91541 1.00000
  F2 F 0.12033 0.40276 0.35937 1.00000
  F3 F 0.69701 0.57316 0.37805 1.00000
  F4 F 0.59724 0.64063 0.87967 1.00000
  F5 F 0.96451 0.91049 0.27566 1.00000
  F6 F 0.13753 0.36782 0.08459 1.00000
  F7 F 0.37805 0.69701 0.57316 1.00000
  F8 F 0.30299 0.42684 0.62195 1.00000
  F9 F 0.03549 0.08951 0.72434 1.00000
  F10 F 0.87967 0.59724 0.64063 1.00000
  F11 F 0.57316 0.37805 0.69701 1.00000
  F12 F 0.62195 0.30299 0.42684 1.00000
  F13 F 0.08951 0.72434 0.03549 1.00000
  F14 F 0.27566 0.96451 0.91049 1.00000
  F15 F 0.36782 0.08459 0.13753 1.00000
  F16 F 0.35937 0.12033 0.40276 1.00000
  F17 F 0.40276 0.35937 0.12033 1.00000
  F18 F 0.72434 0.03549 0.08951 1.00000
  F19 F 0.64063 0.87967 0.59724 1.00000
  F20 F 0.91541 0.86247 0.63218 1.00000
  F21 F 0.42684 0.62195 0.30299 1.00000
  F22 F 0.63218 0.91541 0.86247 1.00000
  F23 F 0.08459 0.13753 0.36782 1.00000
  F24 F 0.91049 0.27566 0.96451 1.00000

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