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Ti(H2Ir)4

Alexandria ALEX

Alex-ID: agm006567698 · Space group: C2/m (#12)

Basic Information

Formula
Ti(H2Ir)4
Alex-ID
agm006567698
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.90
ų
Cell a
5.7352
Å
Cell b
5.7352
Å
Cell c
4.6165
Å
α angle
71.99
°
β angle
71.99
°
γ angle
56.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(H2Ir)4
Ti
1.00 · 7.7%
H
8.00 · 61.5%
Ir
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2537
eV/atom
Formation energy
0.0305
eV/atom
Corrected total energy
-68.8603
eV
Raw total energy
-68.8603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
3.9755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_155_spg12

Decomposition

TiIr7 TiIr3 H2

Computed at

2024-03-01 00:25:56.965166

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: agm006567698).

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 agm006567698
data_agm006567698
_cell_length_a     5.73521
_cell_length_b     5.73521
_cell_length_c     4.61648
_cell_angle_alpha  71.98729
_cell_angle_beta   71.98729
_cell_angle_gamma  56.75770
_cell_volume       118.89740
_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 0.50000 0.50000 1.00000
  H1 H 0.55459 0.07501 0.69525 1.00000
  H2 H 0.07501 0.55459 0.69525 1.00000
  H3 H 0.61856 0.61856 0.82221 1.00000
  H4 H 0.11885 0.11885 0.74928 1.00000
  H5 H 0.88115 0.88115 0.25072 1.00000
  H6 H 0.38144 0.38144 0.17779 1.00000
  H7 H 0.92499 0.44541 0.30475 1.00000
  H8 H 0.44541 0.92499 0.30475 1.00000
  Ir1 Ir 0.75317 0.24683 0.00000 1.00000
  Ir2 Ir 0.24683 0.75317 0.00000 1.00000
  Ir3 Ir 0.74809 0.74809 0.07217 1.00000
  Ir4 Ir 0.25191 0.25191 0.92783 1.00000
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