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P2HPdAu

Alexandria ALEX

Alex-ID: agm002082913 · Space group: P1 (#1)

Basic Information

Formula
P2HPdAu
Alex-ID
agm002082913
Elements
4
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
86.75
ų
Cell a
4.0946
Å
Cell b
4.2193
Å
Cell c
5.9201
Å
α angle
79.28
°
β angle
88.20
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2HPdAu
P
2.00 · 40.0%
H
1.00 · 20.0%
Pd
1.00 · 20.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2108
eV/atom
Formation energy
-0.0634
eV/atom
Corrected total energy
-22.8466
eV
Raw total energy
-22.8466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3635
eV
DOS at Fermi level
0.9273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1068_spg1

Decomposition

P2H4Pd Au P2Pd

Computed at

2021-11-09 11:52:59.572742

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: agm002082913).

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 agm002082913
data_agm002082913
_cell_length_a     4.09459
_cell_length_b     4.21930
_cell_length_c     5.92012
_cell_angle_alpha  79.27752
_cell_angle_beta   88.19849
_cell_angle_gamma  59.94455
_cell_volume       86.75037
_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
  P1 P 0.89180 0.60063 0.13287 1.00000
  P2 P 0.12076 0.15912 0.44616 1.00000
  H1 H 0.72105 0.98721 0.14487 1.00000
  Pd1 Pd 0.43146 0.52827 0.38398 1.00000
  Au1 Au 0.99257 0.43182 0.77615 1.00000
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