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ThH7Ir2

Alexandria ALEX

Alex-ID: agm006201745 · Space group: P1 (#1)

Basic Information

Formula
ThH7Ir2
Alex-ID
agm006201745
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.73
ų
Cell a
5.2204
Å
Cell b
4.3035
Å
Cell c
4.6203
Å
α angle
90.70
°
β angle
65.46
°
γ angle
83.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH7Ir2
H
7.00 · 70.0%
Ir
2.00 · 20.0%
Th
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-0.3534
eV/atom
Corrected total energy
-51.3561
eV
Raw total energy
-51.3561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1039_spg65

Decomposition

ThH6Ir Ir H2

Computed at

2023-11-20 04:43:00

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: agm006201745).

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 agm006201745
data_agm006201745
_cell_length_a     5.22044
_cell_length_b     4.30354
_cell_length_c     4.62025
_cell_angle_alpha  90.69870
_cell_angle_beta   65.46488
_cell_angle_gamma  83.97303
_cell_volume       93.72711
_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
  H1 H 0.68593 0.09010 0.43515 1.00000
  H2 H 0.21625 0.96703 0.41681 1.00000
  H3 H 0.52359 0.63960 0.04291 1.00000
  H4 H 0.51662 0.64940 0.51019 1.00000
  H5 H 0.96880 0.56500 0.29976 1.00000
  H6 H 0.96448 0.55826 0.76172 1.00000
  H7 H 0.67930 0.07475 0.92875 1.00000
  Ir1 Ir 0.59034 0.35145 0.73461 1.00000
  Ir2 Ir 0.23641 0.55788 0.40511 1.00000
  Th1 Th 0.11828 0.04654 0.96499 1.00000
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