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Ac6Co2AuI3

Alexandria ALEX

Alex-ID: agm032303445 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac6Co2AuI3
Alex-ID
agm032303445
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.97
ų
Cell a
10.8954
Å
Cell b
10.8954
Å
Cell c
10.0421
Å
α angle
67.86
°
β angle
112.14
°
γ angle
156.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Co2AuI3
Ac
6.00 · 50.0%
Co
2.00 · 16.7%
Au
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.7302
eV/atom
Corrected total energy
-55.5886
eV
Raw total energy
-55.5886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0625
eV
DOS at Fermi level
6.6586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Ac6Co2AuI3

Computed at

2025-01-14 11:32:28

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: agm032303445).

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 agm032303445
data_agm032303445
_cell_length_a     10.89539
_cell_length_b     10.89539
_cell_length_c     10.04208
_cell_angle_alpha  67.86134
_cell_angle_beta   112.13866
_cell_angle_gamma  156.88558
_cell_volume       431.97246
_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
  Ac1 Ac 0.66178 0.33822 0.13787 1.00000
  Ac2 Ac 0.31618 0.68382 0.45360 1.00000
  Ac3 Ac 0.33822 0.66178 0.86213 1.00000
  Ac4 Ac 0.97566 0.02434 0.76421 1.00000
  Ac5 Ac 0.02434 0.97566 0.23579 1.00000
  Ac6 Ac 0.68382 0.31618 0.54640 1.00000
  Co1 Co 0.16825 0.83175 0.33740 1.00000
  Co2 Co 0.83175 0.16825 0.66260 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.16383 0.83617 0.83497 1.00000
  I3 I 0.83617 0.16383 0.16503 1.00000
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