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Ti5In5H2

Alexandria ALEX

Alex-ID: agm006355191 · Space group: C2/m (#12)

Basic Information

Formula
Ti5In5H2
Alex-ID
agm006355191
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.80
ų
Cell a
5.4280
Å
Cell b
5.4280
Å
Cell c
10.4309
Å
α angle
91.06
°
β angle
91.06
°
γ angle
40.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5In5H2
Ti
5.00 · 41.7%
In
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.1922
eV/atom
Corrected total energy
-62.1089
eV
Raw total energy
-62.1089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_51_spg12

Decomposition

Ti3InH3 Ti3InH Ti2In5

Computed at

2024-02-24 07:26:48

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: agm006355191).

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 agm006355191
data_agm006355191
_cell_length_a     5.42798
_cell_length_b     5.42798
_cell_length_c     10.43090
_cell_angle_alpha  91.06374
_cell_angle_beta   91.06374
_cell_angle_gamma  40.56156
_cell_volume       199.80370
_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 0.08346 0.08346 0.20141 1.00000
  Ti2 Ti 0.60074 0.60074 0.69283 1.00000
  Ti3 Ti 0.39926 0.39926 0.30717 1.00000
  Ti4 Ti 0.91654 0.91654 0.79859 1.00000
  Ti5 Ti 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.68842 0.68842 0.40007 1.00000
  In3 In 0.79047 0.79047 0.11298 1.00000
  In4 In 0.20953 0.20953 0.88702 1.00000
  In5 In 0.31158 0.31158 0.59993 1.00000
  H1 H 0.04837 0.04837 0.67635 1.00000
  H2 H 0.95163 0.95163 0.32365 1.00000
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