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ThH4IrAu2

Alexandria ALEX

Alex-ID: agm007553207 · Space group: P-1 (#2)

Basic Information

Formula
ThH4IrAu2
Alex-ID
agm007553207
Elements
4
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.99
ų
Cell a
4.3804
Å
Cell b
4.3708
Å
Cell c
6.7901
Å
α angle
95.79
°
β angle
124.95
°
γ angle
85.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH4IrAu2
Th
1.00 · 12.5%
H
4.00 · 50.0%
Ir
1.00 · 12.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-0.3304
eV/atom
Corrected total energy
-38.4401
eV
Raw total energy
-38.4401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

Th(HIr)3 Th14Au51 ThH6Ir Au

Computed at

2024-03-05 10:58:54.450273

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: agm007553207).

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 agm007553207
data_agm007553207
_cell_length_a     4.38042
_cell_length_b     4.37082
_cell_length_c     6.79013
_cell_angle_alpha  95.78758
_cell_angle_beta   124.94640
_cell_angle_gamma  85.51098
_cell_volume       105.98610
_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 0.82921 0.41217 0.23511 1.00000
  H1 H 0.21170 0.22576 0.07640 1.00000
  H2 H 0.79609 0.94877 0.39528 1.00000
  H3 H 0.44668 0.59948 0.39389 1.00000
  H4 H 0.86309 0.87545 0.07485 1.00000
  Ir1 Ir 0.32943 0.91244 0.23510 1.00000
  Au1 Au 0.13932 0.66130 0.77539 1.00000
  Au2 Au 0.52347 0.16753 0.69484 1.00000
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