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Ca3Cd2Ir7

Alexandria ALEX

Alex-ID: agm024295875 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Cd2Ir7
Alex-ID
agm024295875
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.03
ų
Cell a
9.3161
Å
Cell b
9.3161
Å
Cell c
9.3161
Å
α angle
34.05
°
β angle
34.05
°
γ angle
34.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cd2Ir7
Ca
3.00 · 25.0%
Cd
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-0.2796
eV/atom
Corrected total energy
-73.2358
eV
Raw total energy
-73.2358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

Cd41Ir8 Ir CaIr2

Computed at

2025-05-15 16:21:54

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: agm024295875).

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 agm024295875
data_agm024295875
_cell_length_a     9.31614
_cell_length_b     9.31614
_cell_length_c     9.31614
_cell_angle_alpha  34.05487
_cell_angle_beta   34.05487
_cell_angle_gamma  34.05487
_cell_volume       226.02902
_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 0.14024 0.14024 0.14024 1.00000
  Ca3 Ca 0.85976 0.85976 0.85976 1.00000
  Cd1 Cd 0.33516 0.33516 0.33516 1.00000
  Cd2 Cd 0.66484 0.66484 0.66484 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07872 0.59295 0.59295 1.00000
  Ir3 Ir 0.59295 0.59295 0.07872 1.00000
  Ir4 Ir 0.59295 0.07872 0.59295 1.00000
  Ir5 Ir 0.92128 0.40705 0.40705 1.00000
  Ir6 Ir 0.40705 0.92128 0.40705 1.00000
  Ir7 Ir 0.40705 0.40705 0.92128 1.00000
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