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Ti3InH3

Alexandria ALEX

Alex-ID: agm007309301 · Space group: P6_3/m (#176)

Basic Information

Formula
Ti3InH3
Alex-ID
agm007309301
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
163.75
ų
Cell a
7.3145
Å
Cell b
7.3145
Å
Cell c
3.5340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3InH3
Ti
6.00 · 42.9%
In
2.00 · 14.3%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-0.2939
eV/atom
Corrected total energy
-76.4619
eV
Raw total energy
-76.4619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_7_spg176

Decomposition

Ti3InH3

Computed at

2024-06-24 12:10:51.427259

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: agm007309301).

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 agm007309301
data_agm007309301
_cell_length_a     7.31455
_cell_length_b     7.31455
_cell_length_c     3.53400
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       163.74649
_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 0.72446 0.66245 0.25000 1.00000
  Ti2 Ti 0.33755 0.06201 0.25000 1.00000
  Ti3 Ti 0.93799 0.27554 0.25000 1.00000
  Ti4 Ti 0.27554 0.33755 0.75000 1.00000
  Ti5 Ti 0.66245 0.93799 0.75000 1.00000
  Ti6 Ti 0.06201 0.72446 0.75000 1.00000
  In1 In 0.33333 0.66667 0.25000 1.00000
  In2 In 0.66667 0.33333 0.75000 1.00000
  H1 H 0.77685 0.96172 0.25000 1.00000
  H2 H 0.03828 0.81513 0.25000 1.00000
  H3 H 0.18487 0.22315 0.25000 1.00000
  H4 H 0.22315 0.03828 0.75000 1.00000
  H5 H 0.96172 0.18487 0.75000 1.00000
  H6 H 0.81513 0.77685 0.75000 1.00000
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