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Ti(InH4)3

Alexandria ALEX

Alex-ID: agm006401348 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
Ti(InH4)3
Alex-ID
agm006401348
Elements
3
Sites
32
Space group
R3c (#161)
Crystal system
trigonal
Volume
329.55
ų
Cell a
7.8693
Å
Cell b
7.8693
Å
Cell c
7.8693
Å
α angle
58.10
°
β angle
58.10
°
γ angle
58.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(InH4)3
Ti
2.00 · 6.3%
In
6.00 · 18.8%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.2473
eV/atom
Formation energy
0.1197
eV/atom
Corrected total energy
-106.3316
eV
Raw total energy
-106.3316
eV

Electronic Structure

Indirect band gap
0.0610
eV
Direct band gap
0.1825
eV
DOS at Fermi level
4.6719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_32_spg161

Decomposition

InH10 InH2 TiH2

Computed at

2024-01-28 21:04:26.437407

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: agm006401348).

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 agm006401348
data_agm006401348
_cell_length_a     7.86931
_cell_length_b     7.86931
_cell_length_c     7.86931
_cell_angle_alpha  58.09645
_cell_angle_beta   58.09645
_cell_angle_gamma  58.09645
_cell_volume       329.54540
_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 0.94471 0.94471 0.94471 1.00000
  Ti2 Ti 0.44471 0.44471 0.44471 1.00000
  In1 In 0.39471 0.01031 0.67837 1.00000
  In2 In 0.89471 0.17837 0.51031 1.00000
  In3 In 0.17837 0.51031 0.89471 1.00000
  In4 In 0.67837 0.39471 0.01031 1.00000
  In5 In 0.01031 0.67837 0.39471 1.00000
  In6 In 0.51031 0.89471 0.17837 1.00000
  H1 H 0.94097 0.19443 0.91871 1.00000
  H2 H 0.75610 0.06800 0.80847 1.00000
  H3 H 0.97693 0.40161 0.00801 1.00000
  H4 H 0.07786 0.09109 0.66721 1.00000
  H5 H 0.57786 0.16721 0.59109 1.00000
  H6 H 0.47693 0.50801 0.90161 1.00000
  H7 H 0.25610 0.30847 0.56800 1.00000
  H8 H 0.00801 0.97693 0.40161 1.00000
  H9 H 0.44097 0.41871 0.69443 1.00000
  H10 H 0.06800 0.80847 0.75610 1.00000
  H11 H 0.16721 0.59109 0.57786 1.00000
  H12 H 0.69443 0.44097 0.41871 1.00000
  H13 H 0.90161 0.47693 0.50801 1.00000
  H14 H 0.19443 0.91871 0.94097 1.00000
  H15 H 0.66721 0.07786 0.09109 1.00000
  H16 H 0.56800 0.25610 0.30847 1.00000
  H17 H 0.30847 0.56800 0.25610 1.00000
  H18 H 0.50801 0.90161 0.47693 1.00000
  H19 H 0.41871 0.69443 0.44097 1.00000
  H20 H 0.09109 0.66721 0.07786 1.00000
  H21 H 0.59109 0.57786 0.16721 1.00000
  H22 H 0.91871 0.94097 0.19443 1.00000
  H23 H 0.80847 0.75610 0.06800 1.00000
  H24 H 0.40161 0.00801 0.97693 1.00000
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