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Pm2H7Pd3

Alexandria ALEX

Alex-ID: agm006383702 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pm2H7Pd3
Alex-ID
agm006383702
Elements
3
Sites
24
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
280.44
ų
Cell a
9.6362
Å
Cell b
9.6362
Å
Cell c
4.6417
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2H7Pd3
Pm
4.00 · 16.7%
H
14.00 · 58.3%
Pd
6.00 · 25.0%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.4641
eV/atom
Corrected total energy
-106.6535
eV
Raw total energy
-106.6535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_162_spg36

Decomposition

Pm(HPd)3 PmH4Pd Pm2HPd6

Computed at

2024-02-29 06:37:56.722407

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: agm006383702).

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 agm006383702
data_agm006383702
_cell_length_a     9.63621
_cell_length_b     9.63621
_cell_length_c     4.64173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.40930
_cell_volume       280.44010
_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
  Pm1 Pm 0.65928 0.88801 0.75183 1.00000
  Pm2 Pm 0.34072 0.11199 0.25183 1.00000
  Pm3 Pm 0.11199 0.34072 0.25183 1.00000
  Pm4 Pm 0.88801 0.65928 0.75183 1.00000
  H1 H 0.83821 0.38764 0.11749 1.00000
  H2 H 0.16179 0.61236 0.61749 1.00000
  H3 H 0.61236 0.16179 0.61749 1.00000
  H4 H 0.38764 0.83821 0.11749 1.00000
  H5 H 0.01135 0.75378 0.26672 1.00000
  H6 H 0.98865 0.24622 0.76672 1.00000
  H7 H 0.24622 0.98865 0.76672 1.00000
  H8 H 0.75378 0.01135 0.26672 1.00000
  H9 H 0.58100 0.45138 0.47300 1.00000
  H10 H 0.41900 0.54862 0.97300 1.00000
  H11 H 0.14496 0.14496 0.52170 1.00000
  H12 H 0.85504 0.85504 0.02170 1.00000
  H13 H 0.45138 0.58100 0.47300 1.00000
  H14 H 0.54862 0.41900 0.97300 1.00000
  Pd1 Pd 0.37854 0.37854 0.71813 1.00000
  Pd2 Pd 0.62146 0.62146 0.21813 1.00000
  Pd3 Pd 0.36257 0.89652 0.76105 1.00000
  Pd4 Pd 0.63743 0.10348 0.26105 1.00000
  Pd5 Pd 0.89652 0.36257 0.76105 1.00000
  Pd6 Pd 0.10348 0.63743 0.26105 1.00000
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