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GaNi2SnH8

Alexandria ALEX

Alex-ID: agm007615531 · Space group: C2/m (#12)

Basic Information

Formula
GaNi2SnH8
Alex-ID
agm007615531
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.41
ų
Cell a
5.0370
Å
Cell b
5.1234
Å
Cell c
5.9728
Å
α angle
90.53
°
β angle
65.68
°
γ angle
60.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaNi2SnH8
Ga
1.00 · 8.3%
Ni
2.00 · 16.7%
Sn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2171
eV/atom
Formation energy
0.1035
eV/atom
Corrected total energy
-43.2756
eV
Raw total energy
-43.2756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1294_spg2

Decomposition

GaNi3H Ga3Ni2 H2 SnH2

Computed at

2024-06-24 12:10:01.434101

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: agm007615531).

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 agm007615531
data_agm007615531
_cell_length_a     5.03700
_cell_length_b     5.12335
_cell_length_c     5.97284
_cell_angle_alpha  90.52610
_cell_angle_beta   65.67504
_cell_angle_gamma  60.90949
_cell_volume       118.41349
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.76933 0.51712 0.94354 1.00000
  Ni2 Ni 0.23067 0.48288 0.05646 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  H1 H 0.81558 0.67047 0.68940 1.00000
  H2 H 0.64919 0.30726 0.84190 1.00000
  H3 H 0.18442 0.32953 0.31060 1.00000
  H4 H 0.67813 0.82395 0.82037 1.00000
  H5 H 0.32187 0.17605 0.17963 1.00000
  H6 H 0.19861 0.30938 0.83941 1.00000
  H7 H 0.80139 0.69062 0.16059 1.00000
  H8 H 0.35081 0.69274 0.15810 1.00000
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