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Ca3Co2Ir7

Alexandria ALEX

Alex-ID: agm024951301 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Co2Ir7
Alex-ID
agm024951301
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
206.36
ų
Cell a
8.9559
Å
Cell b
8.9559
Å
Cell c
8.9559
Å
α angle
34.57
°
β angle
34.57
°
γ angle
34.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Co2Ir7
Ca
3.00 · 25.0%
Co
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-0.2652
eV/atom
Corrected total energy
-85.4636
eV
Raw total energy
-85.4636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6970
Total magnetisation
3.3744
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

Ir Co CaIr2

Computed at

2025-05-15 16:22:00

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: agm024951301).

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 agm024951301
data_agm024951301
_cell_length_a     8.95593
_cell_length_b     8.95593
_cell_length_c     8.95593
_cell_angle_alpha  34.57108
_cell_angle_beta   34.57108
_cell_angle_gamma  34.57108
_cell_volume       206.36272
_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
  Ca2 Ca 0.14054 0.14054 0.14054 1.00000
  Ca3 Ca 0.85946 0.85946 0.85946 1.00000
  Co1 Co 0.33406 0.33406 0.33406 1.00000
  Co2 Co 0.66594 0.66594 0.66594 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07716 0.58016 0.58016 1.00000
  Ir3 Ir 0.58016 0.58016 0.07716 1.00000
  Ir4 Ir 0.58016 0.07716 0.58016 1.00000
  Ir5 Ir 0.92284 0.41984 0.41984 1.00000
  Ir6 Ir 0.41984 0.92284 0.41984 1.00000
  Ir7 Ir 0.41984 0.41984 0.92284 1.00000
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