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Ac3Sn4

Alexandria ALEX

Alex-ID: agm003289727 · Space group: Immm (#71)

Basic Information

Formula
Ac3Sn4
Alex-ID
agm003289727
Elements
2
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
233.86
ų
Cell a
4.2556
Å
Cell b
4.3583
Å
Cell c
12.9718
Å
α angle
99.67
°
β angle
99.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Sn4
Ac
3.00 · 42.9%
Sn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2082
eV/atom
Formation energy
-0.5113
eV/atom
Corrected total energy
-31.9155
eV
Raw total energy
-31.9155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

Ac3Sn4

Computed at

2022-01-16 16:52:36.799209

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: agm003289727).

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 agm003289727
data_agm003289727
_cell_length_a     4.25558
_cell_length_b     4.35828
_cell_length_c     12.97185
_cell_angle_alpha  99.67096
_cell_angle_beta   99.44098
_cell_angle_gamma  90.00000
_cell_volume       233.86359
_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 0.85833 0.35833 0.71666 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Ac3 Ac 0.14167 0.64167 0.28334 1.00000
  Sn1 Sn 0.72622 0.22622 0.45244 1.00000
  Sn2 Sn 0.27378 0.77378 0.54756 1.00000
  Sn3 Sn 0.43277 0.93276 0.86553 1.00000
  Sn4 Sn 0.56723 0.06724 0.13447 1.00000
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