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Ac7AuI12

Alexandria ALEX

Alex-ID: agm005778010 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac7AuI12
Alex-ID
agm005778010
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
944.99
ų
Cell a
11.1778
Å
Cell b
10.5595
Å
Cell c
10.5595
Å
α angle
108.25
°
β angle
110.66
°
γ angle
110.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7AuI12
Ac
7.00 · 35.0%
Au
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-1.3149
eV/atom
Corrected total energy
-76.9365
eV
Raw total energy
-76.9365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1801
eV
DOS at Fermi level
6.1745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Ac3AuI3 Ac AcI3

Computed at

2023-07-15 19:38:04.733258

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: agm005778010).

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 agm005778010
data_agm005778010
_cell_length_a     11.17784
_cell_length_b     10.55946
_cell_length_c     10.55946
_cell_angle_alpha  108.25466
_cell_angle_beta   110.66198
_cell_angle_gamma  110.66197
_cell_volume       944.98614
_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 0.12079 0.79683 0.07700 1.00000
  Ac2 Ac 0.95621 0.07700 0.28017 1.00000
  Ac3 Ac 0.67604 0.71983 0.79683 1.00000
  Ac4 Ac 0.50000 0.00000 0.00000 1.00000
  Ac5 Ac 0.32396 0.28017 0.20317 1.00000
  Ac6 Ac 0.04379 0.92300 0.71983 1.00000
  Ac7 Ac 0.87921 0.20317 0.92300 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  I1 I 0.22054 0.53474 0.14671 1.00000
  I2 I 0.92617 0.14671 0.61198 1.00000
  I3 I 0.59985 0.76014 0.08941 1.00000
  I4 I 0.48957 0.08941 0.32927 1.00000
  I5 I 0.31420 0.38802 0.53474 1.00000
  I6 I 0.16030 0.67073 0.76014 1.00000
  I7 I 0.83970 0.32927 0.23986 1.00000
  I8 I 0.68580 0.61198 0.46526 1.00000
  I9 I 0.51043 0.91059 0.67073 1.00000
  I10 I 0.40015 0.23986 0.91059 1.00000
  I11 I 0.07383 0.85329 0.38802 1.00000
  I12 I 0.77946 0.46526 0.85329 1.00000
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