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PrIn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007449381 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
PrIn(H4Pd)2
Alex-ID
agm007449381
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
127.04
ų
Cell a
4.6871
Å
Cell b
4.7345
Å
Cell c
7.3451
Å
α angle
86.74
°
β angle
111.69
°
γ angle
121.60
°

Composition

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

Energy & Stability

Energy above hull
0.1401
eV/atom
Formation energy
-0.2186
eV/atom
Corrected total energy
-46.4804
eV
Raw total energy
-46.4804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1511
eV
DOS at Fermi level
2.0876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_466_spg2

Decomposition

PrH4Pd InPd H2

Computed at

2025-05-27 08:31:51

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: agm007449381).

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 agm007449381
data_agm007449381
_cell_length_a     4.68706
_cell_length_b     4.73453
_cell_length_c     7.34505
_cell_angle_alpha  86.73968
_cell_angle_beta   111.69376
_cell_angle_gamma  121.60463
_cell_volume       127.04455
_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 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.87202 0.44290 0.30756 1.00000
  H2 H 0.67509 0.26513 0.85909 1.00000
  H3 H 0.12798 0.55710 0.69244 1.00000
  H4 H 0.32491 0.73487 0.14091 1.00000
  H5 H 0.06726 0.99758 0.66819 1.00000
  H6 H 0.93274 0.00242 0.33181 1.00000
  H7 H 0.49039 0.48812 0.57140 1.00000
  H8 H 0.50961 0.51188 0.42860 1.00000
  Pd1 Pd 0.39063 0.39850 0.78151 1.00000
  Pd2 Pd 0.60937 0.60150 0.21849 1.00000
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