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Zr4SnH2

Alexandria ALEX

Alex-ID: agm003453084 · Space group: I-42d (#122)

Basic Information

Formula
Zr4SnH2
Alex-ID
agm003453084
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
256.00
ų
Cell a
7.0830
Å
Cell b
7.0824
Å
Cell c
7.0284
Å
α angle
102.48
°
β angle
102.48
°
γ angle
124.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4SnH2
Zr
8.00 · 57.1%
Sn
2.00 · 14.3%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
-0.3359
eV/atom
Corrected total energy
-94.0524
eV
Raw total energy
-94.0524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
2.8859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1258_spg122

Decomposition

Zr5Sn3 Zr ZrH2

Computed at

2022-02-17 17:03:05.954179

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: agm003453084).

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 agm003453084
data_agm003453084
_cell_length_a     7.08302
_cell_length_b     7.08238
_cell_length_c     7.02840
_cell_angle_alpha  102.47605
_cell_angle_beta   102.48156
_cell_angle_gamma  124.82412
_cell_volume       255.99792
_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 0.94994 0.19358 0.37671 1.00000
  Zr2 Zr 0.43695 0.55874 0.26116 1.00000
  Zr3 Zr 0.81692 0.57331 0.62331 1.00000
  Zr4 Zr 0.80876 0.18693 0.76117 1.00000
  Zr5 Zr 0.42584 0.04765 0.23877 1.00000
  Zr6 Zr 0.29763 0.17586 0.73886 1.00000
  Zr7 Zr 0.44349 0.69993 0.87666 1.00000
  Zr8 Zr 0.82322 0.56671 0.12331 1.00000
  Sn1 Sn 0.25110 0.75113 0.49999 1.00000
  Sn2 Sn 0.00101 0.00099 0.00002 1.00000
  H1 H 0.67607 0.37362 0.80204 1.00000
  H2 H 0.57153 0.87395 0.19791 1.00000
  H3 H 0.62359 0.42606 0.30211 1.00000
  H4 H 0.12394 0.32153 0.69798 1.00000
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