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CuRe2I

Alexandria ALEX

Alex-ID: agm002823219 · Space group: I-42d (#122)

Basic Information

Formula
CuRe2I
Alex-ID
agm002823219
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
149.74
ų
Cell a
3.9455
Å
Cell b
3.9455
Å
Cell c
10.0157
Å
α angle
78.64
°
β angle
78.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuRe2I
I
2.00 · 25.0%
Re
4.00 · 50.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2420
eV/atom
Formation energy
1.1762
eV/atom
Corrected total energy
-51.8030
eV
Raw total energy
-51.8030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Cu Re Cu3I4

Computed at

2016-12-20 15:44:57

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: agm002823219).

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 agm002823219
data_agm002823219
_cell_length_a     3.94547
_cell_length_b     3.94547
_cell_length_c     10.01574
_cell_angle_alpha  78.64054
_cell_angle_beta   78.64054
_cell_angle_gamma  90.00000
_cell_volume       149.74190
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Re1 Re 0.55355 0.12500 0.25000 1.00000
  Re2 Re 0.19645 0.62500 0.25000 1.00000
  Re3 Re 0.37500 0.44645 0.75000 1.00000
  Re4 Re 0.87500 0.80355 0.75000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
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