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ZrNi2SnH8

Alexandria ALEX

Alex-ID: agm007448767 · Space group: C2/m (#12)

Basic Information

Formula
ZrNi2SnH8
Alex-ID
agm007448767
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.31
ų
Cell a
6.4034
Å
Cell b
6.4034
Å
Cell c
5.5126
Å
α angle
75.20
°
β angle
75.20
°
γ angle
28.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNi2SnH8
Zr
1.00 · 8.3%
Ni
2.00 · 16.7%
Sn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
-0.0993
eV/atom
Corrected total energy
-51.2283
eV
Raw total energy
-51.2283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1307
eV
DOS at Fermi level
1.8329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_559_spg12

Decomposition

ZrNiH3 Ni6Sn5 H2 SnH2

Computed at

2024-10-14 16:56:09.600970

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: agm007448767).

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 agm007448767
data_agm007448767
_cell_length_a     6.40336
_cell_length_b     6.40336
_cell_length_c     5.51262
_cell_angle_alpha  75.20245
_cell_angle_beta   75.20245
_cell_angle_gamma  28.58065
_cell_volume       104.31030
_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 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.80806 0.80806 0.32127 1.00000
  Ni2 Ni 0.19194 0.19194 0.67873 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.11056 0.11056 0.96112 1.00000
  H2 H 0.30599 0.30599 0.40701 1.00000
  H3 H 0.88944 0.88944 0.03888 1.00000
  H4 H 0.69401 0.69401 0.59299 1.00000
  H5 H 0.57614 0.83361 0.17577 1.00000
  H6 H 0.42386 0.16639 0.82423 1.00000
  H7 H 0.83361 0.57614 0.17577 1.00000
  H8 H 0.16639 0.42386 0.82423 1.00000
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