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ZrSnH6

Alexandria ALEX

Alex-ID: agm079283235 · Space group: Cm (#8)

Basic Information

Formula
ZrSnH6
Alex-ID
agm079283235
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
75.42
ų
Cell a
3.7314
Å
Cell b
3.2779
Å
Cell c
7.1047
Å
α angle
90.16
°
β angle
103.42
°
γ angle
116.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSnH6
Zr
1.00 · 12.5%
Sn
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2301
eV/atom
Formation energy
-0.0384
eV/atom
Corrected total energy
-32.2969
eV
Raw total energy
-32.2969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0899
eV
DOS at Fermi level
0.6086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1243_spg1

Decomposition

Zr4H15 SnH2 H2

Computed at

2025-06-26 07:03:17

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: agm079283235).

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 agm079283235
data_agm079283235
_cell_length_a     3.73137
_cell_length_b     3.27789
_cell_length_c     7.10468
_cell_angle_alpha  90.16437
_cell_angle_beta   103.41519
_cell_angle_gamma  116.00359
_cell_volume       75.42396
_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 0.48516 0.49290 0.27468 1.00000
  Sn1 Sn 0.70571 0.60114 0.82651 1.00000
  H1 H 0.77241 0.13725 0.41906 1.00000
  H2 H 0.45122 0.47711 0.54492 1.00000
  H3 H 0.28374 0.89181 0.76807 1.00000
  H4 H 0.58497 0.04162 0.12265 1.00000
  H5 H 0.11999 0.30940 0.00541 1.00000
  H6 H 0.09681 0.79876 0.28869 1.00000
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