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PrH7Au5

Alexandria ALEX

Alex-ID: agm007347958 · Space group: P1 (#1)

Basic Information

Formula
PrH7Au5
Alex-ID
agm007347958
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
163.53
ų
Cell a
4.8264
Å
Cell b
5.0197
Å
Cell c
7.1634
Å
α angle
109.05
°
β angle
94.23
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrH7Au5
Pr
1.00 · 7.7%
H
7.00 · 53.8%
Au
5.00 · 38.5%

Energy & Stability

Energy above hull
0.1860
eV/atom
Formation energy
-0.0561
eV/atom
Corrected total energy
-44.5785
eV
Raw total energy
-44.5785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_73_spg1

Decomposition

H6Au Pr14Au51 Au

Computed at

2025-05-27 06:21:39

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: agm007347958).

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 agm007347958
data_agm007347958
_cell_length_a     4.82638
_cell_length_b     5.01971
_cell_length_c     7.16341
_cell_angle_alpha  109.04883
_cell_angle_beta   94.23461
_cell_angle_gamma  90.19706
_cell_volume       163.52707
_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 0.26073 0.13834 0.99185 1.00000
  H1 H 0.53962 0.74858 0.04496 1.00000
  H2 H 0.05759 0.70849 0.03187 1.00000
  H3 H 0.95158 0.25556 0.70293 1.00000
  H4 H 0.92729 0.80477 0.46393 1.00000
  H5 H 0.76279 0.16129 0.12702 1.00000
  H6 H 0.36655 0.80424 0.67528 1.00000
  H7 H 0.20711 0.13303 0.35138 1.00000
  Au1 Au 0.32891 0.76986 0.26321 1.00000
  Au2 Au 0.67691 0.99108 0.64243 1.00000
  Au3 Au 0.32597 0.43218 0.54613 1.00000
  Au4 Au 0.82117 0.47681 0.30144 1.00000
  Au5 Au 0.77378 0.57577 0.85757 1.00000
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