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TaMo(H3Ir)2

Alexandria ALEX

Alex-ID: agm007677583 · Space group: P-1 (#2)

Basic Information

Formula
TaMo(H3Ir)2
Alex-ID
agm007677583
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
82.79
ų
Cell a
4.7043
Å
Cell b
4.3916
Å
Cell c
5.3815
Å
α angle
114.15
°
β angle
121.99
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMo(H3Ir)2
Ta
1.00 · 10.0%
Mo
1.00 · 10.0%
H
6.00 · 60.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2534
eV/atom
Formation energy
0.0307
eV/atom
Corrected total energy
-59.5370
eV
Raw total energy
-59.5370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

Mo2H3 Ta2H2Ir TaIr3 H2

Computed at

2024-03-05 17:21:20.839371

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: agm007677583).

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 agm007677583
data_agm007677583
_cell_length_a     4.70432
_cell_length_b     4.39164
_cell_length_c     5.38153
_cell_angle_alpha  114.15346
_cell_angle_beta   121.99247
_cell_angle_gamma  89.65228
_cell_volume       82.78806
_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 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  H1 H 0.04861 0.60960 0.71386 1.00000
  H2 H 0.54239 0.86155 0.86756 1.00000
  H3 H 0.04896 0.09671 0.71000 1.00000
  H4 H 0.95139 0.39040 0.28614 1.00000
  H5 H 0.45761 0.13845 0.13244 1.00000
  H6 H 0.95104 0.90329 0.29000 1.00000
  Ir1 Ir 0.30384 0.72039 0.43410 1.00000
  Ir2 Ir 0.69616 0.27961 0.56590 1.00000
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