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TiHIr3

Alexandria ALEX

Alex-ID: agm005751880 · Space group: Immm (#71)

Basic Information

Formula
TiHIr3
Alex-ID
agm005751880
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
121.14
ų
Cell a
5.5357
Å
Cell b
5.5315
Å
Cell c
5.5623
Å
α angle
119.79
°
β angle
119.81
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiHIr3
Ti
2.00 · 20.0%
H
2.00 · 20.0%
Ir
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.5417
eV/atom
Corrected total energy
-80.8519
eV
Raw total energy
-80.8519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
2.4180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_202_spg46

Decomposition

TiIr3 H2

Computed at

2023-07-07 17:35:21.442064

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: agm005751880).

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 agm005751880
data_agm005751880
_cell_length_a     5.53571
_cell_length_b     5.53148
_cell_length_c     5.56229
_cell_angle_alpha  119.78724
_cell_angle_beta   119.81148
_cell_angle_gamma  90.02011
_cell_volume       121.14132
_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 0.14833 0.95558 0.74597 1.00000
  Ti2 Ti 0.62283 0.42996 0.69501 1.00000
  H1 H 0.88562 0.19279 0.22052 1.00000
  H2 H 0.88560 0.69278 0.22050 1.00000
  Ir1 Ir 0.62996 0.44317 0.22039 1.00000
  Ir2 Ir 0.14122 0.94237 0.22058 1.00000
  Ir3 Ir 0.63008 0.94230 0.22049 1.00000
  Ir4 Ir 0.63261 0.93966 0.71447 1.00000
  Ir5 Ir 0.13856 0.44589 0.72651 1.00000
  Ir6 Ir 0.14109 0.44324 0.22048 1.00000
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