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PaHIr3

Alexandria ALEX

Alex-ID: agm005752013 · Space group: R3m (#160)

Basic Information

Formula
PaHIr3
Alex-ID
agm005752013
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
143.51
ų
Cell a
5.8424
Å
Cell b
5.8424
Å
Cell c
5.8425
Å
α angle
119.22
°
β angle
119.22
°
γ angle
60.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaHIr3
Pa
2.00 · 20.0%
H
2.00 · 20.0%
Ir
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.6177
eV/atom
Corrected total energy
-84.8203
eV
Raw total energy
-84.8203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.9944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6862_spg160

Decomposition

PaIr3 H2

Computed at

2023-07-04 04:14:00.734213

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: agm005752013).

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 agm005752013
data_agm005752013
_cell_length_a     5.84237
_cell_length_b     5.84235
_cell_length_c     5.84247
_cell_angle_alpha  119.21596
_cell_angle_beta   119.21626
_cell_angle_gamma  60.78487
_cell_volume       143.50733
_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 0.49084 0.62506 0.91027 1.00000
  Pa2 Pa 0.99080 0.12505 0.41028 1.00000
  H1 H 0.66846 0.80269 0.73265 1.00000
  H2 H 0.16875 0.30298 0.23232 1.00000
  Ir1 Ir 0.98412 0.64021 0.41696 1.00000
  Ir2 Ir 0.50598 0.11833 0.41696 1.00000
  Ir3 Ir 0.98411 0.11833 0.89509 1.00000
  Ir4 Ir 0.48411 0.61833 0.39504 1.00000
  Ir5 Ir 0.48411 0.14027 0.91697 1.00000
  Ir6 Ir 0.00604 0.61833 0.91697 1.00000
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