Navigation

HEAS Data Platform · Materials Science Database

ZrSn2

Alexandria ALEX

Alex-ID: agm003201902 · Space group: Fddd (#70)

Basic Information

Formula
ZrSn2
Alex-ID
agm003201902
Elements
2
Sites
6
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
138.51
ų
Cell a
6.9676
Å
Cell b
5.7625
Å
Cell c
5.6247
Å
α angle
75.44
°
β angle
53.18
°
γ angle
51.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSn2
Zr
2.00 · 33.3%
Sn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4376
eV/atom
Corrected total energy
-35.7333
eV
Raw total energy
-35.7333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0368
eV
DOS at Fermi level
1.4543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_94_spg15

Decomposition

ZrSn2

Computed at

2021-12-03 06:07:22.026383

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: agm003201902).

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 agm003201902
data_agm003201902
_cell_length_a     6.96757
_cell_length_b     5.76248
_cell_length_c     5.62469
_cell_angle_alpha  75.44014
_cell_angle_beta   53.17627
_cell_angle_gamma  51.38359
_cell_volume       138.50506
_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 0.25000 0.25000 0.25000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.91960 0.58040 0.91960 1.00000
  Sn2 Sn 0.58040 0.91960 0.58040 1.00000
  Sn3 Sn 0.33040 0.66960 0.33040 1.00000
  Sn4 Sn 0.66960 0.33040 0.66960 1.00000
Get direct link