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Pm2H7Pd

Alexandria ALEX

Alex-ID: agm006204595 · Space group: R-3m (#166)

Basic Information

Formula
Pm2H7Pd
Alex-ID
agm006204595
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.33
ų
Cell a
5.0031
Å
Cell b
5.0006
Å
Cell c
7.1912
Å
α angle
110.46
°
β angle
69.52
°
γ angle
120.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2H7Pd
H
7.00 · 70.0%
Pd
1.00 · 10.0%
Pm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2118
eV/atom
Formation energy
-0.3897
eV/atom
Corrected total energy
-41.2694
eV
Raw total energy
-41.2694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

PmH3 PmH4Pd

Computed at

2023-12-01 01:53:18

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: agm006204595).

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 agm006204595
data_agm006204595
_cell_length_a     5.00309
_cell_length_b     5.00056
_cell_length_c     7.19120
_cell_angle_alpha  110.46301
_cell_angle_beta   69.52309
_cell_angle_gamma  120.16281
_cell_volume       142.32726
_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 0.10494 0.76205 0.14034 1.00000
  H2 H 0.84161 0.94952 0.85327 1.00000
  H3 H 0.37990 0.48781 0.85335 1.00000
  H4 H 0.10520 0.22344 0.14008 1.00000
  H5 H 0.47322 0.85543 0.49683 1.00000
  H6 H 0.56660 0.22368 0.14029 1.00000
  H7 H 0.84122 0.48813 0.85358 1.00000
  Pd1 Pd 0.97324 0.35578 0.99677 1.00000
  Pm1 Pm 0.36317 0.96605 0.82733 1.00000
  Pm2 Pm 0.58329 0.74550 0.16633 1.00000
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