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TiNi2SnH8

Alexandria ALEX

Alex-ID: agm007476133 · Space group: P-1 (#2)

Basic Information

Formula
TiNi2SnH8
Alex-ID
agm007476133
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
102.04
ų
Cell a
4.5208
Å
Cell b
4.7344
Å
Cell c
4.9866
Å
α angle
101.85
°
β angle
79.84
°
γ angle
85.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNi2SnH8
Ti
1.00 · 8.3%
Ni
2.00 · 16.7%
Sn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
-0.0402
eV/atom
Corrected total energy
-49.8663
eV
Raw total energy
-49.8663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
4.0775
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D8_52_spg2

Decomposition

Ni6Sn5 NiH4 H2 TiH2

Computed at

2025-04-29 19:04:14

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: agm007476133).

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 agm007476133
data_agm007476133
_cell_length_a     4.52077
_cell_length_b     4.73442
_cell_length_c     4.98656
_cell_angle_alpha  101.85191
_cell_angle_beta   79.84155
_cell_angle_gamma  85.30887
_cell_volume       102.04143
_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
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.44516 0.56092 0.76710 1.00000
  Ni2 Ni 0.55484 0.43908 0.23290 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.77630 0.69752 0.22866 1.00000
  H2 H 0.66128 0.34367 0.88711 1.00000
  H3 H 0.22370 0.30248 0.77134 1.00000
  H4 H 0.33872 0.65633 0.11289 1.00000
  H5 H 0.67480 0.81807 0.75663 1.00000
  H6 H 0.32520 0.18193 0.24337 1.00000
  H7 H 0.30172 0.64563 0.50562 1.00000
  H8 H 0.69828 0.35437 0.49438 1.00000
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