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Ac2Sn

Alexandria ALEX

Alex-ID: agm005541007 · Space group: Pnma (#62)

Basic Information

Formula
Ac2Sn
Alex-ID
agm005541007
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
449.66
ų
Cell a
5.3266
Å
Cell b
7.5186
Å
Cell c
11.2279
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sn
Ac
8.00 · 66.7%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.5108
eV/atom
Corrected total energy
-55.0082
eV
Raw total energy
-55.0082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
9.5648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2416_spg62

Decomposition

Ac5Sn3 Ac

Computed at

2023-05-28 14:57:08.524600

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: agm005541007).

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 agm005541007
data_agm005541007
_cell_length_a     5.32662
_cell_length_b     7.51856
_cell_length_c     11.22791
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       449.66134
_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 0.75000 0.43181 0.70555 1.00000
  Ac2 Ac 0.25000 0.06819 0.20555 1.00000
  Ac3 Ac 0.75000 0.93181 0.79445 1.00000
  Ac4 Ac 0.25000 0.56819 0.29445 1.00000
  Ac5 Ac 0.75000 0.32971 0.05479 1.00000
  Ac6 Ac 0.25000 0.17029 0.55479 1.00000
  Ac7 Ac 0.75000 0.82971 0.44521 1.00000
  Ac8 Ac 0.25000 0.67029 0.94521 1.00000
  Sn1 Sn 0.75000 0.79765 0.12529 1.00000
  Sn2 Sn 0.25000 0.70235 0.62529 1.00000
  Sn3 Sn 0.75000 0.29765 0.37471 1.00000
  Sn4 Sn 0.25000 0.20235 0.87471 1.00000
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