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H8Ir2PdS

Alexandria ALEX

Alex-ID: agm007204082 · Space group: P-1 (#2)

Basic Information

Formula
H8Ir2PdS
Alex-ID
agm007204082
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
121.52
ų
Cell a
4.9215
Å
Cell b
4.4376
Å
Cell c
6.0615
Å
α angle
85.54
°
β angle
70.11
°
γ angle
77.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8Ir2PdS
H
8.00 · 66.7%
Ir
2.00 · 16.7%
Pd
1.00 · 8.3%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2150
eV/atom
Formation energy
0.0463
eV/atom
Corrected total energy
-52.4051
eV
Raw total energy
-51.7417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1319
eV
DOS at Fermi level
2.9089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_480_spg2

Decomposition

H4Pd H3S H2 Ir

Computed at

2024-03-16 06:32:48.727749

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: agm007204082).

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 agm007204082
data_agm007204082
_cell_length_a     4.92154
_cell_length_b     4.43759
_cell_length_c     6.06155
_cell_angle_alpha  85.54379
_cell_angle_beta   70.10878
_cell_angle_gamma  77.48184
_cell_volume       121.52451
_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 0.93145 0.18667 0.72122 1.00000
  H2 H 0.62393 0.95159 0.64322 1.00000
  H3 H 0.06855 0.81333 0.27878 1.00000
  H4 H 0.31560 0.61017 0.98204 1.00000
  H5 H 0.68440 0.38983 0.01796 1.00000
  H6 H 0.71249 0.87657 0.92537 1.00000
  H7 H 0.28751 0.12343 0.07463 1.00000
  H8 H 0.37607 0.04841 0.35678 1.00000
  Ir1 Ir 0.56371 0.24446 0.80660 1.00000
  Ir2 Ir 0.43629 0.75554 0.19340 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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