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ZrIn2Sn

Alexandria ALEX

Alex-ID: agm002906397 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
ZrIn2Sn
Alex-ID
agm002906397
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
204.80
ų
Cell a
8.2578
Å
Cell b
8.2578
Å
Cell c
6.5662
Å
α angle
51.04
°
β angle
51.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrIn2Sn
Sn
2.00 · 25.0%
Zr
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3880
eV/atom
Formation energy
0.1106
eV/atom
Corrected total energy
-35.2956
eV
Raw total energy
-35.2956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0467
eV
DOS at Fermi level
4.9642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Zr5Sn4 In ZrSn2

Computed at

2017-02-23 14:05:28

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: agm002906397).

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 agm002906397
data_agm002906397
_cell_length_a     8.25777
_cell_length_b     8.25777
_cell_length_c     6.56625
_cell_angle_alpha  51.03801
_cell_angle_beta   51.03801
_cell_angle_gamma  90.00000
_cell_volume       204.80174
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  In1 In 0.63029 0.12500 0.25000 1.00000
  In2 In 0.11971 0.62500 0.25000 1.00000
  In3 In 0.37500 0.36971 0.75000 1.00000
  In4 In 0.87500 0.88029 0.75000 1.00000
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