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Ac3(Sn2Ir)2

Alexandria ALEX

Alex-ID: agm005605002 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(Sn2Ir)2
Alex-ID
agm005605002
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.20
ų
Cell a
4.6774
Å
Cell b
6.5295
Å
Cell c
9.9740
Å
α angle
65.35
°
β angle
76.44
°
γ angle
69.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(Sn2Ir)2
Ac
3.00 · 33.3%
Sn
4.00 · 44.4%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.6324
eV/atom
Corrected total energy
-51.7504
eV
Raw total energy
-51.7504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

AcSnIr Ac3Sn4 AcSn2Ir

Computed at

2023-06-28 22:05:22.892521

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: agm005605002).

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 agm005605002
data_agm005605002
_cell_length_a     4.67738
_cell_length_b     6.52955
_cell_length_c     9.97402
_cell_angle_alpha  65.35388
_cell_angle_beta   76.43914
_cell_angle_gamma  69.01212
_cell_volume       257.19571
_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 0.32391 0.72073 0.63145 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.67609 0.27927 0.36855 1.00000
  Sn1 Sn 0.26016 0.38577 0.09392 1.00000
  Sn2 Sn 0.73984 0.61423 0.90608 1.00000
  Sn3 Sn 0.03487 0.29104 0.63923 1.00000
  Sn4 Sn 0.96513 0.70896 0.36077 1.00000
  Ir1 Ir 0.39230 0.93645 0.27896 1.00000
  Ir2 Ir 0.60770 0.06355 0.72104 1.00000
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