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Zr3Fe2Sn3

Alexandria ALEX

Alex-ID: agm010039796 · Space group: Immm (#71)

Basic Information

Formula
Zr3Fe2Sn3
Alex-ID
agm010039796
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
152.59
ų
Cell a
8.8729
Å
Cell b
8.8729
Å
Cell c
8.8729
Å
α angle
152.46
°
β angle
151.75
°
γ angle
39.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Fe2Sn3
Zr
3.00 · 37.5%
Fe
2.00 · 25.0%
Sn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
-0.2831
eV/atom
Corrected total energy
-56.8429
eV
Raw total energy
-56.8429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
6.7364
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

ZrFe4Sn Zr5Sn4 ZrSn2

Computed at

2024-03-04 15:12:11.398486

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: agm010039796).

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 agm010039796
data_agm010039796
_cell_length_a     8.87288
_cell_length_b     8.87288
_cell_length_c     8.87288
_cell_angle_alpha  152.45673
_cell_angle_beta   151.75183
_cell_angle_gamma  39.86403
_cell_volume       152.59147
_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 0.85094 0.35094 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.14906 0.64906 0.50000 1.00000
  Fe1 Fe 0.75111 0.75111 0.00000 1.00000
  Fe2 Fe 0.24889 0.24889 0.00000 1.00000
  Sn1 Sn 0.34772 0.84772 0.50000 1.00000
  Sn2 Sn 0.65228 0.15228 0.50000 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
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