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Ac12Sn6Ir

Alexandria ALEX

Alex-ID: agm003689620 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac12Sn6Ir
Alex-ID
agm003689620
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
800.69
ų
Cell a
9.4268
Å
Cell b
9.4268
Å
Cell c
9.4268
Å
α angle
99.28
°
β angle
99.28
°
γ angle
99.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Sn6Ir
Ac
12.00 · 63.2%
Sn
6.00 · 31.6%
Ir
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-0.4471
eV/atom
Corrected total energy
-90.6750
eV
Raw total energy
-90.6750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7342
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Ac5Sn2Ir Ac5Sn3 Ac

Computed at

2022-04-13 07:10:03.370245

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: agm003689620).

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 agm003689620
data_agm003689620
_cell_length_a     9.42680
_cell_length_b     9.42680
_cell_length_c     9.42680
_cell_angle_alpha  99.28147
_cell_angle_beta   99.28147
_cell_angle_gamma  99.28147
_cell_volume       800.68816
_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 0.80949 0.57176 0.43584 1.00000
  Ac2 Ac 0.43584 0.80949 0.57176 1.00000
  Ac3 Ac 0.57176 0.43584 0.80949 1.00000
  Ac4 Ac 0.19051 0.42824 0.56416 1.00000
  Ac5 Ac 0.56416 0.19051 0.42824 1.00000
  Ac6 Ac 0.42824 0.56416 0.19051 1.00000
  Ac7 Ac 0.05858 0.98670 0.31530 1.00000
  Ac8 Ac 0.01330 0.68470 0.94142 1.00000
  Ac9 Ac 0.68470 0.94142 0.01330 1.00000
  Ac10 Ac 0.94142 0.01330 0.68470 1.00000
  Ac11 Ac 0.98670 0.31530 0.05858 1.00000
  Ac12 Ac 0.31530 0.05858 0.98670 1.00000
  Sn1 Sn 0.69290 0.87620 0.35819 1.00000
  Sn2 Sn 0.64181 0.30710 0.12380 1.00000
  Sn3 Sn 0.12380 0.64181 0.30710 1.00000
  Sn4 Sn 0.30710 0.12380 0.64181 1.00000
  Sn5 Sn 0.35819 0.69290 0.87620 1.00000
  Sn6 Sn 0.87620 0.35819 0.69290 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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