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CuRuI4

Alexandria ALEX

Alex-ID: agm002014374 · Space group: Cm (#8)

Basic Information

Formula
CuRuI4
Alex-ID
agm002014374
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
214.85
ų
Cell a
4.0454
Å
Cell b
7.8334
Å
Cell c
7.5957
Å
α angle
111.67
°
β angle
90.02
°
γ angle
75.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuRuI4
I
4.00 · 66.7%
Ru
1.00 · 16.7%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.0562
eV/atom
Corrected total energy
-19.9733
eV
Raw total energy
-19.9733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
4.8681
Total magnetisation
0.7824
μB

Additional Information

Prototype ID

ABC4_561_spg5

Decomposition

RuI3 Ru Cu3I4

Computed at

2021-09-16 18:59:18

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: agm002014374).

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 agm002014374
data_agm002014374
_cell_length_a     4.04539
_cell_length_b     7.83340
_cell_length_c     7.59567
_cell_angle_alpha  111.66678
_cell_angle_beta   90.01899
_cell_angle_gamma  74.99785
_cell_volume       214.84991
_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 0.88246 0.87861 0.69190 1.00000
  I2 I 0.59910 0.44592 0.67544 1.00000
  I3 I 0.08914 0.46561 0.24681 1.00000
  I4 I 0.36730 0.90798 0.27372 1.00000
  Ru1 Ru 0.48876 0.66619 0.46788 1.00000
  Cu1 Cu 0.77254 0.09665 0.47109 1.00000
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