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Zr6SnH

Alexandria ALEX

Alex-ID: agm007358172 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Zr6SnH
Alex-ID
agm007358172
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.99
ų
Cell a
5.6118
Å
Cell b
5.6118
Å
Cell c
5.6157
Å
α angle
78.52
°
β angle
78.52
°
γ angle
104.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6SnH
Zr
6.00 · 75.0%
Sn
1.00 · 12.5%
H
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-0.2181
eV/atom
Corrected total energy
-60.2763
eV
Raw total energy
-60.2763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_744_spg12

Decomposition

Zr5Sn3 Zr ZrH2

Computed at

2024-03-06 05:15:10.121237

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: agm007358172).

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 agm007358172
data_agm007358172
_cell_length_a     5.61182
_cell_length_b     5.61182
_cell_length_c     5.61570
_cell_angle_alpha  78.51830
_cell_angle_beta   78.51830
_cell_angle_gamma  104.42024
_cell_volume       161.99163
_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 0.27109 0.27109 0.10297 1.00000
  Zr2 Zr 0.89493 0.28500 0.72363 1.00000
  Zr3 Zr 0.28500 0.89493 0.72363 1.00000
  Zr4 Zr 0.10507 0.71500 0.27637 1.00000
  Zr5 Zr 0.72891 0.72891 0.89703 1.00000
  Zr6 Zr 0.71500 0.10507 0.27637 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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