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HEAS Data Platform · Materials Science Database

Ac12Sn3Os5

Alexandria ALEX

Alex-ID: agm001823908 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ac12Sn3Os5
Alex-ID
agm001823908
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
3,099.83
ų
Cell a
15.9094
Å
Cell b
15.9094
Å
Cell c
15.9094
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Sn3Os5
Ac
48.00 · 60.0%
Os
20.00 · 25.0%
Sn
12.00 · 15.0%

Energy & Stability

Energy above hull
0.2801
eV/atom
Formation energy
-0.0104
eV/atom
Corrected total energy
-470.6638
eV
Raw total energy
-470.6638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
60.1163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Ac5Sn2Os Os Ac3Os

Computed at

2022-05-12 15:59:53.428963

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: agm001823908).

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 agm001823908
data_agm001823908
_cell_length_a     15.90939
_cell_length_b     15.90939
_cell_length_c     15.90939
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       3099.83325
_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 0.70467 0.12049 0.02610 1.00000
  Ac2 Ac 0.32143 0.52610 0.40561 1.00000
  Ac3 Ac 0.97390 0.37951 0.29533 1.00000
  Ac4 Ac 0.52610 0.20467 0.12049 1.00000
  Ac5 Ac 0.58418 0.70467 0.67857 1.00000
  Ac6 Ac 0.97390 0.59439 0.17857 1.00000
  Ac7 Ac 0.32143 0.79533 0.41582 1.00000
  Ac8 Ac 0.09439 0.91582 0.12049 1.00000
  Ac9 Ac 0.59439 0.97390 0.67857 1.00000
  Ac10 Ac 0.70467 0.58418 0.17857 1.00000
  Ac11 Ac 0.79533 0.47390 0.37951 1.00000
  Ac12 Ac 0.82143 0.90561 0.02610 1.00000
  Ac13 Ac 0.12049 0.70467 0.52610 1.00000
  Ac14 Ac 0.37951 0.40561 0.08418 1.00000
  Ac15 Ac 0.08418 0.90561 0.37951 1.00000
  Ac16 Ac 0.41582 0.12049 0.59439 1.00000
  Ac17 Ac 0.08418 0.17857 0.20467 1.00000
  Ac18 Ac 0.47390 0.67857 0.09439 1.00000
  Ac19 Ac 0.82143 0.91582 0.29533 1.00000
  Ac20 Ac 0.12049 0.41582 0.09439 1.00000
  Ac21 Ac 0.37951 0.97390 0.79533 1.00000
  Ac22 Ac 0.59439 0.62049 0.41582 1.00000
  Ac23 Ac 0.90561 0.82143 0.52610 1.00000
  Ac24 Ac 0.79533 0.32143 0.91582 1.00000
  Ac25 Ac 0.40561 0.37951 0.58418 1.00000
  Ac26 Ac 0.09439 0.17857 0.47390 1.00000
  Ac27 Ac 0.20467 0.67857 0.08418 1.00000
  Ac28 Ac 0.17857 0.08418 0.70467 1.00000
  Ac29 Ac 0.62049 0.02610 0.20467 1.00000
  Ac30 Ac 0.87951 0.58418 0.90561 1.00000
  Ac31 Ac 0.52610 0.32143 0.90561 1.00000
  Ac32 Ac 0.58418 0.87951 0.40561 1.00000
  Ac33 Ac 0.91582 0.82143 0.79533 1.00000
  Ac34 Ac 0.91582 0.09439 0.62049 1.00000
  Ac35 Ac 0.87951 0.29533 0.47390 1.00000
  Ac36 Ac 0.17857 0.09439 0.97390 1.00000
  Ac37 Ac 0.62049 0.59439 0.91582 1.00000
  Ac38 Ac 0.40561 0.02610 0.32143 1.00000
  Ac39 Ac 0.29533 0.41582 0.82143 1.00000
  Ac40 Ac 0.20467 0.52610 0.62049 1.00000
  Ac41 Ac 0.90561 0.08418 0.87951 1.00000
  Ac42 Ac 0.67857 0.20467 0.58418 1.00000
  Ac43 Ac 0.47390 0.79533 0.87951 1.00000
  Ac44 Ac 0.02610 0.40561 0.82143 1.00000
  Ac45 Ac 0.41582 0.29533 0.32143 1.00000
  Ac46 Ac 0.02610 0.62049 0.70467 1.00000
  Ac47 Ac 0.67857 0.47390 0.59439 1.00000
  Ac48 Ac 0.29533 0.87951 0.97390 1.00000
  Os1 Os 0.12500 0.37500 0.25000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  Os3 Os 0.00000 0.00000 0.00000 1.00000
  Os4 Os 0.37500 0.25000 0.12500 1.00000
  Os5 Os 0.50000 0.00000 0.50000 1.00000
  Os6 Os 0.50000 0.50000 0.00000 1.00000
  Os7 Os 0.12500 0.75000 0.37500 1.00000
  Os8 Os 0.75000 0.12500 0.87500 1.00000
  Os9 Os 0.75000 0.62500 0.37500 1.00000
  Os10 Os 0.37500 0.12500 0.75000 1.00000
  Os11 Os 0.62500 0.87500 0.25000 1.00000
  Os12 Os 0.50000 0.50000 0.50000 1.00000
  Os13 Os 0.50000 0.00000 0.00000 1.00000
  Os14 Os 0.00000 0.00000 0.50000 1.00000
  Os15 Os 0.25000 0.37500 0.62500 1.00000
  Os16 Os 0.25000 0.87500 0.12500 1.00000
  Os17 Os 0.00000 0.50000 0.50000 1.00000
  Os18 Os 0.87500 0.25000 0.62500 1.00000
  Os19 Os 0.62500 0.75000 0.87500 1.00000
  Os20 Os 0.87500 0.62500 0.75000 1.00000
  Sn1 Sn 0.75000 0.37500 0.12500 1.00000
  Sn2 Sn 0.87500 0.75000 0.12500 1.00000
  Sn3 Sn 0.37500 0.75000 0.62500 1.00000
  Sn4 Sn 0.25000 0.12500 0.37500 1.00000
  Sn5 Sn 0.87500 0.12500 0.25000 1.00000
  Sn6 Sn 0.37500 0.62500 0.25000 1.00000
  Sn7 Sn 0.62500 0.37500 0.75000 1.00000
  Sn8 Sn 0.12500 0.87500 0.75000 1.00000
  Sn9 Sn 0.75000 0.87500 0.62500 1.00000
  Sn10 Sn 0.62500 0.25000 0.37500 1.00000
  Sn11 Sn 0.12500 0.25000 0.87500 1.00000
  Sn12 Sn 0.25000 0.62500 0.87500 1.00000
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