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PrSi(H4Pd)2

Alexandria ALEX

Alex-ID: agm007453050 · Space group: P-1 (#2)

Basic Information

Formula
PrSi(H4Pd)2
Alex-ID
agm007453050
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.77
ų
Cell a
4.1088
Å
Cell b
5.0194
Å
Cell c
6.3148
Å
α angle
102.30
°
β angle
113.34
°
γ angle
100.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSi(H4Pd)2
Pr
1.00 · 8.3%
Si
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2614
eV/atom
Formation energy
-0.1560
eV/atom
Corrected total energy
-48.3827
eV
Raw total energy
-48.3827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

PrH3 PrH4Pd SiH20 SiPd2

Computed at

2025-06-13 15:17:25

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: agm007453050).

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 agm007453050
data_agm007453050
_cell_length_a     4.10881
_cell_length_b     5.01938
_cell_length_c     6.31477
_cell_angle_alpha  102.30318
_cell_angle_beta   113.34181
_cell_angle_gamma  100.18396
_cell_volume       111.76556
_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 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.42197 0.66913 0.32868 1.00000
  H2 H 0.20844 0.44880 0.90495 1.00000
  H3 H 0.57803 0.33087 0.67132 1.00000
  H4 H 0.79156 0.55120 0.09505 1.00000
  H5 H 0.10562 0.03355 0.58313 1.00000
  H6 H 0.89438 0.96645 0.41687 1.00000
  H7 H 0.73400 0.75188 0.71597 1.00000
  H8 H 0.26600 0.24812 0.28403 1.00000
  Pd1 Pd 0.47605 0.20811 0.88110 1.00000
  Pd2 Pd 0.52395 0.79189 0.11890 1.00000
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