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PaH6Ir5

Alexandria ALEX

Alex-ID: agm006533396 · Space group: P-1 (#2)

Basic Information

Formula
PaH6Ir5
Alex-ID
agm006533396
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.38
ų
Cell a
4.9185
Å
Cell b
4.8058
Å
Cell c
6.4287
Å
α angle
56.24
°
β angle
93.59
°
γ angle
82.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaH6Ir5
Pa
1.00 · 8.3%
H
6.00 · 50.0%
Ir
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.1456
eV/atom
Corrected total energy
-74.9888
eV
Raw total energy
-74.9888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
5.7791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_220_spg2

Decomposition

PaIr3 Ir H2

Computed at

2024-03-04 00:11:10.799875

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: agm006533396).

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 agm006533396
data_agm006533396
_cell_length_a     4.91854
_cell_length_b     4.80584
_cell_length_c     6.42870
_cell_angle_alpha  56.24134
_cell_angle_beta   93.59376
_cell_angle_gamma  82.16325
_cell_volume       123.37639
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  H1 H 0.37564 0.38565 0.92606 1.00000
  H2 H 0.56235 0.06432 0.78196 1.00000
  H3 H 0.08097 0.32250 0.19153 1.00000
  H4 H 0.91903 0.67750 0.80847 1.00000
  H5 H 0.43765 0.93568 0.21804 1.00000
  H6 H 0.62436 0.61435 0.07394 1.00000
  Ir1 Ir 0.43959 0.27513 0.25566 1.00000
  Ir2 Ir 0.74050 0.62845 0.36686 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.25950 0.37155 0.63314 1.00000
  Ir5 Ir 0.56041 0.72487 0.74434 1.00000
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