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Ac2ZnSn5

Alexandria ALEX

Alex-ID: agm003469876 · Space group: I4mm (#107)

Basic Information

Formula
Ac2ZnSn5
Alex-ID
agm003469876
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
234.29
ų
Cell a
6.8458
Å
Cell b
6.8463
Å
Cell c
6.9586
Å
α angle
119.47
°
β angle
119.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ZnSn5
Ac
2.00 · 25.0%
Zn
1.00 · 12.5%
Sn
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-0.4407
eV/atom
Corrected total energy
-33.0350
eV
Raw total energy
-33.0350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0826
eV
DOS at Fermi level
5.3774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

Ac2Zn2Sn3 AcZn13 AcSn3

Computed at

2022-03-24 18:14:49.926048

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: agm003469876).

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 agm003469876
data_agm003469876
_cell_length_a     6.84578
_cell_length_b     6.84626
_cell_length_c     6.95864
_cell_angle_alpha  119.47075
_cell_angle_beta   119.46155
_cell_angle_gamma  89.99947
_cell_volume       234.28747
_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 0.22457 0.72458 0.44913 1.00000
  Ac2 Ac 0.72454 0.22454 0.44909 1.00000
  Zn1 Zn 0.15470 0.15471 0.30940 1.00000
  Sn1 Sn 0.72110 0.23054 0.95164 1.00000
  Sn2 Sn 0.23029 0.23029 0.95183 1.00000
  Sn3 Sn 0.72155 0.72154 0.95183 1.00000
  Sn4 Sn 0.23053 0.72109 0.95164 1.00000
  Sn5 Sn 0.76972 0.76972 0.53945 1.00000
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