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H5(PdN)2

Alexandria ALEX

Alex-ID: agm007346720 · Space group: P-1 (#2)

Basic Information

Formula
H5(PdN)2
Alex-ID
agm007346720
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
87.09
ų
Cell a
3.3906
Å
Cell b
4.8869
Å
Cell c
5.5250
Å
α angle
88.64
°
β angle
82.84
°
γ angle
73.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H5(PdN)2
H
5.00 · 55.6%
Pd
2.00 · 22.2%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2294
eV/atom
Formation energy
-0.1717
eV/atom
Corrected total energy
-44.0347
eV
Raw total energy
-44.0347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1587_spg2

Decomposition

N2 Pd H3N

Computed at

2024-02-09 05:39:29

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: agm007346720).

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 agm007346720
data_agm007346720
_cell_length_a     3.39060
_cell_length_b     4.88693
_cell_length_c     5.52496
_cell_angle_alpha  88.63842
_cell_angle_beta   82.83897
_cell_angle_gamma  73.50598
_cell_volume       87.08827
_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
  H1 H 0.48000 0.56989 0.21599 1.00000
  H2 H 0.52000 0.43011 0.78401 1.00000
  H3 H 0.50000 0.00000 0.50000 1.00000
  H4 H 0.02062 0.52563 0.26569 1.00000
  H5 H 0.97938 0.47437 0.73431 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  N1 N 0.17277 0.68013 0.24160 1.00000
  N2 N 0.82723 0.31987 0.75840 1.00000
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