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Ac6ZnSi2I3

Alexandria ALEX

Alex-ID: agm004599072 · Space group: C2/m (#12)

Basic Information

Formula
Ac6ZnSi2I3
Alex-ID
agm004599072
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
448.51
ų
Cell a
8.0267
Å
Cell b
8.0267
Å
Cell c
8.4762
Å
α angle
99.08
°
β angle
99.08
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6ZnSi2I3
Ac
6.00 · 50.0%
Zn
1.00 · 8.3%
Si
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.7822
eV/atom
Corrected total energy
-50.8117
eV
Raw total energy
-50.8117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0258
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ac4Zn AcZn Ac2SiI Ac3SiI3

Computed at

2022-06-29 17:34:56.957620

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: agm004599072).

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 agm004599072
data_agm004599072
_cell_length_a     8.02667
_cell_length_b     8.02667
_cell_length_c     8.47616
_cell_angle_alpha  99.08426
_cell_angle_beta   99.08426
_cell_angle_gamma  120.04230
_cell_volume       448.51251
_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 0.93241 0.59501 0.79607 1.00000
  Ac2 Ac 0.73060 0.73060 0.20487 1.00000
  Ac3 Ac 0.06759 0.40499 0.20393 1.00000
  Ac4 Ac 0.59501 0.93241 0.79607 1.00000
  Ac5 Ac 0.26940 0.26940 0.79513 1.00000
  Ac6 Ac 0.40499 0.06759 0.20393 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.33374 0.66626 0.00000 1.00000
  Si2 Si 0.66626 0.33374 0.00000 1.00000
  I1 I 0.16862 0.83138 0.50000 1.00000
  I2 I 0.83138 0.16862 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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