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Ac6SnIr2I3

Alexandria ALEX

Alex-ID: agm004635463 · Space group: C2/m (#12)

Basic Information

Formula
Ac6SnIr2I3
Alex-ID
agm004635463
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
462.50
ų
Cell a
7.9081
Å
Cell b
7.9081
Å
Cell c
8.9461
Å
α angle
98.54
°
β angle
98.54
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6SnIr2I3
Ac
6.00 · 50.0%
Sn
1.00 · 8.3%
Ir
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.9723
eV/atom
Corrected total energy
-62.6940
eV
Raw total energy
-62.6940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3612
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ac5Sn3 Ac2IrI Ac2SnI2 Ac

Computed at

2022-06-29 20:37:14.531520

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: agm004635463).

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 agm004635463
data_agm004635463
_cell_length_a     7.90807
_cell_length_b     7.90807
_cell_length_c     8.94610
_cell_angle_alpha  98.53982
_cell_angle_beta   98.53982
_cell_angle_gamma  120.02859
_cell_volume       462.49872
_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 0.93579 0.57210 0.80841 1.00000
  Ac2 Ac 0.70066 0.70066 0.19090 1.00000
  Ac3 Ac 0.06421 0.42790 0.19159 1.00000
  Ac4 Ac 0.57210 0.93579 0.80841 1.00000
  Ac5 Ac 0.29934 0.29934 0.80910 1.00000
  Ac6 Ac 0.42790 0.06421 0.19159 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.33300 0.66700 0.00000 1.00000
  Ir2 Ir 0.66700 0.33300 0.00000 1.00000
  I1 I 0.15997 0.84003 0.50000 1.00000
  I2 I 0.84003 0.15997 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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