Navigation

HEAS Data Platform · Materials Science Database

Ti4H2Ir

Alexandria ALEX

Alex-ID: agm096288025 · Space group: Imm2 (#44)

Basic Information

Formula
Ti4H2Ir
Alex-ID
agm096288025
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
85.69
ų
Cell a
2.9802
Å
Cell b
2.9771
Å
Cell c
9.8854
Å
α angle
81.34
°
β angle
81.33
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4H2Ir
Ti
4.00 · 57.1%
H
2.00 · 28.6%
Ir
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.4884
eV/atom
Corrected total energy
-50.3386
eV
Raw total energy
-50.3386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1366_spg6

Decomposition

Ti3Ir TiH2

Computed at

2025-04-10 19:38:53

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: agm096288025).

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 agm096288025
data_agm096288025
_cell_length_a     2.98023
_cell_length_b     2.97710
_cell_length_c     9.88540
_cell_angle_alpha  81.33594
_cell_angle_beta   81.33268
_cell_angle_gamma  89.97980
_cell_volume       85.69433
_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 0.90987 0.40991 0.10884 1.00000
  Ti2 Ti 0.68430 0.18419 0.56018 1.00000
  Ti3 Ti 0.28944 0.78955 0.34963 1.00000
  Ti4 Ti 0.08297 0.58289 0.76269 1.00000
  H1 H 0.85043 0.85051 0.22753 1.00000
  H2 H 0.18578 0.68573 0.55695 1.00000
  Ir1 Ir 0.49721 0.99721 0.93418 1.00000
Get direct link