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Ag4AuI12

Alexandria ALEX

Alex-ID: agm099412095 · Space group: P1 (#1)

Basic Information

Formula
Ag4AuI12
Alex-ID
agm099412095
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
781.36
ų
Cell a
5.9399
Å
Cell b
11.5327
Å
Cell c
11.4357
Å
α angle
87.77
°
β angle
92.80
°
γ angle
92.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4AuI12
Ag
4.00 · 23.5%
Au
1.00 · 5.9%
I
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
-0.0334
eV/atom
Corrected total energy
-33.8525
eV
Raw total energy
-33.8525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1373_spg1

Decomposition

AuI3 I AgI

Computed at

2025-04-12 16:51:36

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: agm099412095).

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 agm099412095
data_agm099412095
_cell_length_a     5.93989
_cell_length_b     11.53274
_cell_length_c     11.43572
_cell_angle_alpha  87.76603
_cell_angle_beta   92.79816
_cell_angle_gamma  92.15187
_cell_volume       781.35528
_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
  Ag1 Ag 0.59888 0.35901 0.06024 1.00000
  Ag2 Ag 0.76993 0.07120 0.41883 1.00000
  Ag3 Ag 0.71992 0.61069 0.06618 1.00000
  Ag4 Ag 0.73294 0.41814 0.43964 1.00000
  Au1 Au 0.65129 0.70960 0.73085 1.00000
  I1 I 0.64783 0.93107 0.61972 1.00000
  I2 I 0.79010 0.92125 0.23067 1.00000
  I3 I 0.71531 0.48504 0.85125 1.00000
  I4 I 0.38677 0.51901 0.22146 1.00000
  I5 I 0.66407 0.82208 0.93572 1.00000
  I6 I 0.59903 0.62535 0.51095 1.00000
  I7 I 0.35997 0.14986 0.01444 1.00000
  I8 I 0.71821 0.22242 0.60850 1.00000
  I9 I 0.15404 0.72759 0.73070 1.00000
  I10 I 0.07366 0.71529 0.22775 1.00000
  I11 I 0.05937 0.18690 0.81821 1.00000
  I12 I 0.85868 0.27550 0.26489 1.00000
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