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Ac3(CoSn2)2

Alexandria ALEX

Alex-ID: agm005656386 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(CoSn2)2
Alex-ID
agm005656386
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.70
ų
Cell a
4.6497
Å
Cell b
6.5402
Å
Cell c
9.1555
Å
α angle
98.83
°
β angle
90.00
°
γ angle
110.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(CoSn2)2
Ac
3.00 · 33.3%
Co
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-0.4389
eV/atom
Corrected total energy
-46.5340
eV
Raw total energy
-46.5340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
10.1307
Total magnetisation
1.5463
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

Ac3Sn4 Co

Computed at

2023-06-26 21:46:49.137474

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: agm005656386).

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 agm005656386
data_agm005656386
_cell_length_a     4.64966
_cell_length_b     6.54021
_cell_length_c     9.15554
_cell_angle_alpha  98.82544
_cell_angle_beta   90.00000
_cell_angle_gamma  110.82211
_cell_volume       256.70408
_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 0.65171 0.30341 0.65415 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.34829 0.69659 0.34585 1.00000
  Co1 Co 0.59770 0.19540 0.27980 1.00000
  Co2 Co 0.40230 0.80460 0.72020 1.00000
  Sn1 Sn 0.72134 0.44268 0.08679 1.00000
  Sn2 Sn 0.27866 0.55732 0.91321 1.00000
  Sn3 Sn 0.93233 0.86465 0.62616 1.00000
  Sn4 Sn 0.06767 0.13535 0.37384 1.00000
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