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Zr7Sn3H2

Alexandria ALEX

Alex-ID: agm006348463 · Space group: Cmmm (#65)

Basic Information

Formula
Zr7Sn3H2
Alex-ID
agm006348463
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
226.54
ų
Cell a
12.2754
Å
Cell b
12.2754
Å
Cell c
4.1392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7Sn3H2
Zr
7.00 · 58.3%
Sn
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.5023
eV/atom
Corrected total energy
-84.3521
eV
Raw total energy
-84.3521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
6.8406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

Zr5Sn3 Zr ZrH2

Computed at

2024-02-24 08:19:00

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: agm006348463).

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 agm006348463
data_agm006348463
_cell_length_a     12.27536
_cell_length_b     12.27536
_cell_length_c     4.13916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.70186
_cell_volume       226.54357
_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 0.09582 0.90418 0.00000 1.00000
  Zr2 Zr 0.70527 0.29473 0.00000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Zr4 Zr 0.90418 0.09582 0.00000 1.00000
  Zr5 Zr 0.39901 0.60099 0.50000 1.00000
  Zr6 Zr 0.60099 0.39901 0.50000 1.00000
  Zr7 Zr 0.29473 0.70527 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.80843 0.19157 0.50000 1.00000
  Sn3 Sn 0.19157 0.80843 0.50000 1.00000
  H1 H 0.58850 0.41150 0.00000 1.00000
  H2 H 0.41150 0.58850 0.00000 1.00000
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