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Cd2AuI6

Alexandria ALEX

Alex-ID: agm005759255 · Space group: Ibam (#72)

Basic Information

Formula
Cd2AuI6
Alex-ID
agm005759255
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
825.84
ų
Cell a
7.5212
Å
Cell b
11.2896
Å
Cell c
11.2896
Å
α angle
96.93
°
β angle
70.76
°
γ angle
70.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2AuI6
Cd
4.00 · 22.2%
Au
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.3543
eV/atom
Corrected total energy
-35.2272
eV
Raw total energy
-35.2272
eV

Electronic Structure

Indirect band gap
0.0209
eV
Direct band gap
0.0348
eV
DOS at Fermi level
10.2760
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1736_spg15

Decomposition

AuI3 AuI CdI2

Computed at

2023-07-06 16:37:49.287359

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: agm005759255).

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 agm005759255
data_agm005759255
_cell_length_a     7.52117
_cell_length_b     11.28957
_cell_length_c     11.28958
_cell_angle_alpha  96.92518
_cell_angle_beta   70.76329
_cell_angle_gamma  70.76330
_cell_volume       825.84011
_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
  Cd1 Cd 0.08829 0.67558 0.82354 1.00000
  Cd2 Cd 0.41171 0.17646 0.32442 1.00000
  Cd3 Cd 0.91171 0.32442 0.17646 1.00000
  Cd4 Cd 0.58829 0.82354 0.67558 1.00000
  Au1 Au 0.25000 0.24889 0.75111 1.00000
  Au2 Au 0.75000 0.75111 0.24889 1.00000
  I1 I 0.21451 0.83501 0.66151 1.00000
  I2 I 0.28549 0.33849 0.16499 1.00000
  I3 I 0.78549 0.16499 0.33849 1.00000
  I4 I 0.71451 0.66151 0.83501 1.00000
  I5 I 0.92256 0.71950 0.42968 1.00000
  I6 I 0.57744 0.57032 0.28050 1.00000
  I7 I 0.07744 0.28050 0.57032 1.00000
  I8 I 0.42256 0.42968 0.71950 1.00000
  I9 I 0.06927 0.78509 0.06985 1.00000
  I10 I 0.43073 0.93015 0.21491 1.00000
  I11 I 0.93073 0.21491 0.93015 1.00000
  I12 I 0.56927 0.06985 0.78509 1.00000
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