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ThH4Ir

Alexandria ALEX

Alex-ID: agm005771948 · Space group: P2_1/m (#11)

Basic Information

Formula
ThH4Ir
Alex-ID
agm005771948
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
124.27
ų
Cell a
4.4679
Å
Cell b
4.5102
Å
Cell c
6.3006
Å
α angle
90.00
°
β angle
101.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH4Ir
Th
2.00 · 16.7%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.4975
eV/atom
Corrected total energy
-64.4544
eV
Raw total energy
-64.4544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0878
eV
DOS at Fermi level
1.7564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_224_spg11

Decomposition

ThH3Ir ThH5Ir

Computed at

2023-07-10 00:18:00.474534

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: agm005771948).

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 agm005771948
data_agm005771948
_cell_length_a     4.46792
_cell_length_b     4.51021
_cell_length_c     6.30058
_cell_angle_alpha  90.00000
_cell_angle_beta   101.81701
_cell_angle_gamma  90.00000
_cell_volume       124.27385
_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 0.20285 0.25000 0.27628 1.00000
  Th2 Th 0.79715 0.75000 0.72372 1.00000
  H1 H 0.27085 0.95493 0.60634 1.00000
  H2 H 0.72915 0.45493 0.39366 1.00000
  H3 H 0.27085 0.54507 0.60634 1.00000
  H4 H 0.72915 0.04507 0.39366 1.00000
  H5 H 0.01327 0.75000 0.11870 1.00000
  H6 H 0.98673 0.25000 0.88130 1.00000
  H7 H 0.50000 0.00000 0.00000 1.00000
  H8 H 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.32297 0.25000 0.78176 1.00000
  Ir2 Ir 0.67703 0.75000 0.21824 1.00000
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