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Tc2(H2Ir)3

Alexandria ALEX

Alex-ID: agm006358336 · Space group: P-1 (#2)

Basic Information

Formula
Tc2(H2Ir)3
Alex-ID
agm006358336
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
97.86
ų
Cell a
4.7180
Å
Cell b
4.6166
Å
Cell c
5.3060
Å
α angle
101.81
°
β angle
104.79
°
γ angle
111.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2(H2Ir)3
Tc
2.00 · 18.2%
H
6.00 · 54.5%
Ir
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2889
eV/atom
Formation energy
0.1761
eV/atom
Corrected total energy
-64.8165
eV
Raw total energy
-64.8165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_738_spg2

Decomposition

TcIr2 H2 TcIr

Computed at

2024-02-24 16:16:03

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: agm006358336).

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 agm006358336
data_agm006358336
_cell_length_a     4.71800
_cell_length_b     4.61661
_cell_length_c     5.30601
_cell_angle_alpha  101.80527
_cell_angle_beta   104.78699
_cell_angle_gamma  111.75374
_cell_volume       97.85699
_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
  Tc1 Tc 0.95842 0.54629 0.27972 1.00000
  Tc2 Tc 0.04158 0.45371 0.72028 1.00000
  H1 H 0.38890 0.20691 0.27823 1.00000
  H2 H 0.71259 0.71521 0.41231 1.00000
  H3 H 0.24665 0.45989 0.11520 1.00000
  H4 H 0.61110 0.79309 0.72177 1.00000
  H5 H 0.28741 0.28479 0.58769 1.00000
  H6 H 0.75335 0.54011 0.88480 1.00000
  Ir1 Ir 0.54955 0.93615 0.25180 1.00000
  Ir2 Ir 0.45045 0.06385 0.74820 1.00000
  Ir3 Ir 0.00000 0.00000 0.00000 1.00000
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