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Zr2Al2Sn3

Alexandria ALEX

Alex-ID: agm009074649 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Al2Sn3
Alex-ID
agm009074649
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.17
ų
Cell a
5.6685
Å
Cell b
5.6685
Å
Cell c
7.0484
Å
α angle
89.69
°
β angle
89.69
°
γ angle
42.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Al2Sn3
Zr
2.00 · 28.6%
Al
2.00 · 28.6%
Sn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1684
eV/atom
Formation energy
-0.2671
eV/atom
Corrected total energy
-38.4654
eV
Raw total energy
-38.4654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
2.7326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_505_spg12

Decomposition

ZrAl3 Sn ZrSn2

Computed at

2024-03-10 00:42:37.168263

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: agm009074649).

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 agm009074649
data_agm009074649
_cell_length_a     5.66854
_cell_length_b     5.66854
_cell_length_c     7.04840
_cell_angle_alpha  89.68548
_cell_angle_beta   89.68548
_cell_angle_gamma  42.89977
_cell_volume       154.16762
_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
  Zr1 Zr 0.56283 0.56283 0.27475 1.00000
  Zr2 Zr 0.43717 0.43717 0.72525 1.00000
  Al1 Al 0.11830 0.11830 0.57168 1.00000
  Al2 Al 0.88170 0.88170 0.42832 1.00000
  Sn1 Sn 0.27573 0.27573 0.20991 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.72427 0.72427 0.79009 1.00000
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