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ZrSn2Ir

Alexandria ALEX

Alex-ID: agm002247367 · Space group: Cmcm (#63)

Basic Information

Formula
ZrSn2Ir
Alex-ID
agm002247367
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
167.68
ų
Cell a
4.4492
Å
Cell b
5.9621
Å
Cell c
6.8106
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSn2Ir
Ir
2.00 · 25.0%
Sn
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1836
eV/atom
Formation energy
-0.3758
eV/atom
Corrected total energy
-53.8361
eV
Raw total energy
-53.8361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

ZrSn2 Sn4Ir ZrSnIr

Computed at

2018-07-06 04:02:36

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: agm002247367).

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 agm002247367
data_agm002247367
_cell_length_a     4.44916
_cell_length_b     5.96209
_cell_length_c     6.81059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.84842
_cell_volume       167.68311
_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
  Ir1 Ir 0.83387 0.66649 0.75000 1.00000
  Ir2 Ir 0.16613 0.33351 0.25000 1.00000
  Sn1 Sn 0.36147 0.72310 0.97619 1.00000
  Sn2 Sn 0.36147 0.72310 0.52381 1.00000
  Sn3 Sn 0.63853 0.27690 0.02381 1.00000
  Sn4 Sn 0.63853 0.27690 0.47619 1.00000
  Zr1 Zr 0.08137 0.16042 0.75000 1.00000
  Zr2 Zr 0.91863 0.83958 0.25000 1.00000
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