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CaCr2Cu3(IrO6)2

Alexandria ALEX

Alex-ID: agm010778736 · Space group: C2/m (#12)

Basic Information

Formula
CaCr2Cu3(IrO6)2
Alex-ID
agm010778736
Elements
5
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.90
ų
Cell a
6.4913
Å
Cell b
6.4913
Å
Cell c
7.4642
Å
α angle
54.39
°
β angle
125.61
°
γ angle
110.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCr2Cu3(IrO6)2
Ca
1.00 · 5.0%
Cr
2.00 · 10.0%
Cu
3.00 · 15.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-1.6213
eV/atom
Corrected total energy
-143.3745
eV
Raw total energy
-130.9210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
7.9362
Total magnetisation
4.9078
μB

Additional Information

Prototype ID

AB2C2D3E12_13_spg12

Decomposition

Cr(IrO3)2 CaCr2O4 Ca(CuO2)2 CuO

Computed at

2025-03-05 08:02:35

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: agm010778736).

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 agm010778736
data_agm010778736
_cell_length_a     6.49126
_cell_length_b     6.49126
_cell_length_c     7.46418
_cell_angle_alpha  54.39430
_cell_angle_beta   125.60570
_cell_angle_gamma  110.15341
_cell_volume       207.89872
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  O1 O 0.68950 0.69122 0.82791 1.00000
  O2 O 0.69122 0.68950 0.17209 1.00000
  O3 O 0.30878 0.31050 0.82791 1.00000
  O4 O 0.31050 0.30878 0.17209 1.00000
  O5 O 0.17192 0.82808 0.86183 1.00000
  O6 O 0.83377 0.16623 0.53009 1.00000
  O7 O 0.16623 0.83377 0.46991 1.00000
  O8 O 0.82808 0.17192 0.13817 1.00000
  O9 O 0.13753 0.51770 0.31213 1.00000
  O10 O 0.48230 0.86247 0.31213 1.00000
  O11 O 0.51770 0.13753 0.68787 1.00000
  O12 O 0.86247 0.48230 0.68787 1.00000
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