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PrH8Ir3Au2

Alexandria ALEX

Alex-ID: agm006700520 · Space group: R3m (#160)

Basic Information

Formula
PrH8Ir3Au2
Alex-ID
agm006700520
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
156.87
ų
Cell a
6.7981
Å
Cell b
6.7981
Å
Cell c
6.7981
Å
α angle
47.61
°
β angle
47.61
°
γ angle
47.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrH8Ir3Au2
Pr
1.00 · 7.1%
H
8.00 · 57.1%
Ir
3.00 · 21.4%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2541
eV/atom
Formation energy
-0.0797
eV/atom
Corrected total energy
-64.9549
eV
Raw total energy
-64.9549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3548
eV
DOS at Fermi level
2.8705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_5_spg160

Decomposition

H6Au PrH6Ir Au Ir

Computed at

2024-02-25 01:59:43

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: agm006700520).

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 agm006700520
data_agm006700520
_cell_length_a     6.79812
_cell_length_b     6.79812
_cell_length_c     6.79812
_cell_angle_alpha  47.61059
_cell_angle_beta   47.61059
_cell_angle_gamma  47.61059
_cell_volume       156.87114
_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
  Pr1 Pr 0.13561 0.13561 0.13561 1.00000
  H1 H 0.71740 0.71740 0.71740 1.00000
  H2 H 0.27565 0.27565 0.27565 1.00000
  H3 H 0.81445 0.26159 0.81445 1.00000
  H4 H 0.81445 0.81445 0.26159 1.00000
  H5 H 0.26159 0.81445 0.81445 1.00000
  H6 H 0.64463 0.25069 0.25069 1.00000
  H7 H 0.25069 0.25069 0.64463 1.00000
  H8 H 0.25069 0.64463 0.25069 1.00000
  Ir1 Ir 0.99082 0.49529 0.49529 1.00000
  Ir2 Ir 0.49529 0.49529 0.99082 1.00000
  Ir3 Ir 0.49529 0.99082 0.49529 1.00000
  Au1 Au 0.84085 0.84085 0.84085 1.00000
  Au2 Au 0.52053 0.52053 0.52053 1.00000
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