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Ac5Si2Sn5

Alexandria ALEX

Alex-ID: agm005660177 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Si2Sn5
Alex-ID
agm005660177
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.51
ų
Cell a
4.6750
Å
Cell b
8.6555
Å
Cell c
10.1175
Å
α angle
86.72
°
β angle
76.64
°
γ angle
74.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Si2Sn5
Ac
5.00 · 41.7%
Si
2.00 · 16.7%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-0.5971
eV/atom
Corrected total energy
-58.5678
eV
Raw total energy
-58.5678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Ac3Si5 Ac3Sn4 AcSn

Computed at

2023-06-19 07:09:03.759789

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: agm005660177).

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 agm005660177
data_agm005660177
_cell_length_a     4.67497
_cell_length_b     8.65545
_cell_length_c     10.11753
_cell_angle_alpha  86.71677
_cell_angle_beta   76.64210
_cell_angle_gamma  74.33221
_cell_volume       383.51388
_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
  Ac2 Ac 0.38389 0.30585 0.92638 1.00000
  Ac3 Ac 0.29486 0.07538 0.33491 1.00000
  Ac4 Ac 0.70514 0.92462 0.66509 1.00000
  Ac5 Ac 0.61611 0.69415 0.07362 1.00000
  Si1 Si 0.85573 0.52931 0.75922 1.00000
  Si2 Si 0.14427 0.47069 0.24078 1.00000
  Sn1 Sn 0.94341 0.77051 0.34267 1.00000
  Sn2 Sn 0.24583 0.69427 0.81407 1.00000
  Sn3 Sn 0.75417 0.30573 0.18593 1.00000
  Sn4 Sn 0.05659 0.22949 0.65733 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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