Navigation

HEAS Data Platform · Materials Science Database

PrHAu

Alexandria ALEX

Alex-ID: agm005647576 · Space group: P2_1/m (#11)

Basic Information

Formula
PrHAu
Alex-ID
agm005647576
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
113.12
ų
Cell a
4.0261
Å
Cell b
4.1164
Å
Cell c
6.8994
Å
α angle
90.00
°
β angle
98.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHAu
Pr
2.00 · 33.3%
H
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.7387
eV/atom
Corrected total energy
-27.0341
eV
Raw total energy
-27.0341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_45_spg11

Decomposition

PrHAu

Computed at

2023-06-17 15:51:56.487798

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: agm005647576).

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 agm005647576
data_agm005647576
_cell_length_a     4.02612
_cell_length_b     4.11642
_cell_length_c     6.89935
_cell_angle_alpha  89.99961
_cell_angle_beta   98.39798
_cell_angle_gamma  89.99992
_cell_volume       113.11824
_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 0.31907 0.11549 0.00526 1.00000
  Pr2 Pr 0.91102 0.61548 0.38038 1.00000
  H1 H 0.36530 0.61545 0.19042 1.00000
  H2 H 0.86480 0.11545 0.19522 1.00000
  Au1 Au 0.76794 0.61550 0.82244 1.00000
  Au2 Au 0.46216 0.11550 0.56320 1.00000
Get direct link