Navigation

HEAS Data Platform · Materials Science Database

Th(H4Ir)2

Alexandria ALEX

Alex-ID: agm007305735 · Space group: Amm2 (#38)

Basic Information

Formula
Th(H4Ir)2
Alex-ID
agm007305735
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
99.80
ų
Cell a
4.6428
Å
Cell b
4.6428
Å
Cell c
4.7929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(H4Ir)2
Th
1.00 · 9.1%
H
8.00 · 72.7%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-0.2595
eV/atom
Corrected total energy
-53.9165
eV
Raw total energy
-53.9165
eV

Electronic Structure

Indirect band gap
0.1274
eV
Direct band gap
0.4707
eV
DOS at Fermi level
0.4830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_365_spg12

Decomposition

ThH6Ir Ir H2

Computed at

2024-03-16 03:10:42.274442

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: agm007305735).

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 agm007305735
data_agm007305735
_cell_length_a     4.64283
_cell_length_b     4.64283
_cell_length_c     4.79286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.98515
_cell_volume       99.80093
_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
  Th1 Th 0.82386 0.82386 0.50000 1.00000
  H1 H 0.32689 0.89827 0.31662 1.00000
  H2 H 0.89827 0.32689 0.31662 1.00000
  H3 H 0.47033 0.47033 0.78937 1.00000
  H4 H 0.32689 0.89827 0.68338 1.00000
  H5 H 0.89827 0.32689 0.68338 1.00000
  H6 H 0.47033 0.47033 0.21063 1.00000
  H7 H 0.97496 0.72770 0.00000 1.00000
  H8 H 0.72770 0.97496 0.00000 1.00000
  Ir1 Ir 0.75580 0.36048 0.00000 1.00000
  Ir2 Ir 0.36048 0.75580 0.00000 1.00000
Get direct link