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CuReI6

Alexandria ALEX

Alex-ID: agm070976574 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CuReI6
Alex-ID
agm070976574
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,512.32
ų
Cell a
11.4784
Å
Cell b
11.4784
Å
Cell c
11.4784
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuReI6
Cu
4.00 · 12.5%
Re
4.00 · 12.5%
I
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
0.0438
eV/atom
Corrected total energy
-102.2347
eV
Raw total energy
-102.2347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.7578
Total magnetisation
7.7951
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

ReI3 I Cu3I4

Computed at

2024-08-06 12:57:54.004051

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: agm070976574).

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 agm070976574
data_agm070976574
_cell_length_a     11.47839
_cell_length_b     11.47839
_cell_length_c     11.47839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1512.31554
_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 0.12500 0.12500 0.12500 1.00000
  Cu2 Cu 0.37500 0.87500 0.62500 1.00000
  Cu3 Cu 0.87500 0.62500 0.37500 1.00000
  Cu4 Cu 0.62500 0.37500 0.87500 1.00000
  Re1 Re 0.62500 0.62500 0.62500 1.00000
  Re2 Re 0.87500 0.37500 0.12500 1.00000
  Re3 Re 0.37500 0.12500 0.87500 1.00000
  Re4 Re 0.12500 0.87500 0.37500 1.00000
  I1 I 0.12702 0.88088 0.13761 1.00000
  I2 I 0.37298 0.11912 0.63761 1.00000
  I3 I 0.87298 0.38088 0.36239 1.00000
  I4 I 0.62702 0.61912 0.86239 1.00000
  I5 I 0.13761 0.12702 0.88088 1.00000
  I6 I 0.63761 0.37298 0.11912 1.00000
  I7 I 0.36239 0.87298 0.38088 1.00000
  I8 I 0.86239 0.62702 0.61912 1.00000
  I9 I 0.88088 0.13761 0.12702 1.00000
  I10 I 0.11912 0.63761 0.37298 1.00000
  I11 I 0.38088 0.36239 0.87298 1.00000
  I12 I 0.61912 0.86239 0.62702 1.00000
  I13 I 0.13088 0.87702 0.61239 1.00000
  I14 I 0.36912 0.12298 0.11239 1.00000
  I15 I 0.63088 0.62298 0.38761 1.00000
  I16 I 0.86912 0.37702 0.88761 1.00000
  I17 I 0.37702 0.88761 0.86912 1.00000
  I18 I 0.62298 0.38761 0.63088 1.00000
  I19 I 0.12298 0.11239 0.36912 1.00000
  I20 I 0.87702 0.61239 0.13088 1.00000
  I21 I 0.38761 0.63088 0.62298 1.00000
  I22 I 0.88761 0.86912 0.37702 1.00000
  I23 I 0.61239 0.13088 0.87702 1.00000
  I24 I 0.11239 0.36912 0.12298 1.00000
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