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Ca6CdIr2

Alexandria ALEX

Alex-ID: agm005698484 · Space group: Immm (#71)

Basic Information

Formula
Ca6CdIr2
Alex-ID
agm005698484
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
514.53
ų
Cell a
8.7778
Å
Cell b
8.7778
Å
Cell c
8.7778
Å
α angle
102.26
°
β angle
113.54
°
γ angle
112.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6CdIr2
Ca
12.00 · 66.7%
Cd
2.00 · 11.1%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.3248
eV/atom
Corrected total energy
-67.1613
eV
Raw total energy
-67.1613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0576
eV
DOS at Fermi level
11.4943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Ca3Ir CaCd CaIr2

Computed at

2023-07-06 13:51:40.842717

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: agm005698484).

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 agm005698484
data_agm005698484
_cell_length_a     8.77779
_cell_length_b     8.77779
_cell_length_c     8.77779
_cell_angle_alpha  102.25507
_cell_angle_beta   113.54002
_cell_angle_gamma  112.85165
_cell_volume       514.52849
_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 0.47124 0.28993 0.18130 1.00000
  Ca2 Ca 0.52876 0.71007 0.81870 1.00000
  Ca3 Ca 0.89137 0.71007 0.18130 1.00000
  Ca4 Ca 0.10863 0.28993 0.81870 1.00000
  Ca5 Ca 0.20753 0.75338 0.96091 1.00000
  Ca6 Ca 0.79247 0.24662 0.03909 1.00000
  Ca7 Ca 0.79247 0.75338 0.54584 1.00000
  Ca8 Ca 0.20753 0.24662 0.45416 1.00000
  Ca9 Ca 0.32615 0.98538 0.65923 1.00000
  Ca10 Ca 0.67385 0.01462 0.34077 1.00000
  Ca11 Ca 0.67385 0.33308 0.65923 1.00000
  Ca12 Ca 0.32615 0.66692 0.34077 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.37836 0.87836 1.00000
  Ir2 Ir 0.50000 0.62164 0.12164 1.00000
  Ir3 Ir 0.30054 0.00000 0.30054 1.00000
  Ir4 Ir 0.69946 1.00000 0.69946 1.00000
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