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Ta2H3Ir

Alexandria ALEX

Alex-ID: agm005807994 · Space group: C2/m (#12)

Basic Information

Formula
Ta2H3Ir
Alex-ID
agm005807994
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.61
ų
Cell a
2.9226
Å
Cell b
6.2714
Å
Cell c
7.0871
Å
α angle
109.54
°
β angle
90.00
°
γ angle
103.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2H3Ir
Ta
4.00 · 33.3%
H
6.00 · 50.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.3164
eV/atom
Corrected total energy
-88.3675
eV
Raw total energy
-88.3675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
3.6905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_183_spg12

Decomposition

Ta2H2Ir H2

Computed at

2023-07-09 23:52:20.905584

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: agm005807994).

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 agm005807994
data_agm005807994
_cell_length_a     2.92257
_cell_length_b     6.27144
_cell_length_c     7.08708
_cell_angle_alpha  109.54250
_cell_angle_beta   90.00000
_cell_angle_gamma  103.47412
_cell_volume       118.61348
_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
  Ta1 Ta 0.47074 0.94149 0.79043 1.00000
  Ta2 Ta 0.52926 0.05851 0.20957 1.00000
  Ta3 Ta 0.81376 0.62751 0.34459 1.00000
  Ta4 Ta 0.18624 0.37249 0.65541 1.00000
  H1 H 0.31547 0.63094 0.54123 1.00000
  H2 H 0.94737 0.89475 0.60005 1.00000
  H3 H 0.57896 0.15793 0.64014 1.00000
  H4 H 0.42104 0.84207 0.35986 1.00000
  H5 H 0.05263 0.10525 0.39995 1.00000
  H6 H 0.68453 0.36906 0.45877 1.00000
  Ir1 Ir 0.83754 0.67509 0.96827 1.00000
  Ir2 Ir 0.16246 0.32491 0.03173 1.00000
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