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AcZnI6

Alexandria ALEX

Alex-ID: agm003767232 · Space group: P-1 (#2)

Basic Information

Formula
AcZnI6
Alex-ID
agm003767232
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
355.97
ų
Cell a
7.6173
Å
Cell b
7.9178
Å
Cell c
7.7609
Å
α angle
62.95
°
β angle
68.44
°
γ angle
60.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZnI6
Ac
1.00 · 12.5%
Zn
1.00 · 12.5%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
-0.7803
eV/atom
Corrected total energy
-20.9298
eV
Raw total energy
-20.9298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1844
eV
DOS at Fermi level
3.9535
Total magnetisation
0.9879
μB

Additional Information

Prototype ID

ABC6_266_spg2

Decomposition

ZnI2 I AcI3

Computed at

2022-04-20 09:12:31.534650

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: agm003767232).

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 agm003767232
data_agm003767232
_cell_length_a     7.61728
_cell_length_b     7.91782
_cell_length_c     7.76093
_cell_angle_alpha  62.94899
_cell_angle_beta   68.44377
_cell_angle_gamma  60.30711
_cell_volume       355.96985
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  I1 I 0.06657 0.41701 0.71720 1.00000
  I2 I 0.77596 0.03806 0.78200 1.00000
  I3 I 0.61724 0.23294 0.23241 1.00000
  I4 I 0.22404 0.96194 0.21800 1.00000
  I5 I 0.93343 0.58299 0.28280 1.00000
  I6 I 0.38276 0.76706 0.76759 1.00000
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