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PmNd(H3Pd)2

Alexandria ALEX

Alex-ID: agm007709688 · Space group: C2/c (#15)

Basic Information

Formula
PmNd(H3Pd)2
Alex-ID
agm007709688
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
230.99
ų
Cell a
6.2191
Å
Cell b
6.2191
Å
Cell c
6.4327
Å
α angle
77.94
°
β angle
77.94
°
γ angle
100.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd(H3Pd)2
Pm
2.00 · 10.0%
Nd
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.5663
eV/atom
Corrected total energy
-90.0207
eV
Raw total energy
-90.0207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
4.5440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

NdH3 PmH3 Pm2HPd6 NdH4Pd

Computed at

2024-05-14 00:40:34.726655

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: agm007709688).

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 agm007709688
data_agm007709688
_cell_length_a     6.21911
_cell_length_b     6.21911
_cell_length_c     6.43265
_cell_angle_alpha  77.94469
_cell_angle_beta   77.94469
_cell_angle_gamma  100.71887
_cell_volume       230.98550
_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 0.83554 0.16446 0.25000 1.00000
  Pm2 Pm 0.16446 0.83554 0.75000 1.00000
  Nd1 Nd 0.41539 0.58461 0.25000 1.00000
  Nd2 Nd 0.58461 0.41539 0.75000 1.00000
  H1 H 0.44057 0.92461 0.37819 1.00000
  H2 H 0.07539 0.55943 0.12181 1.00000
  H3 H 0.55943 0.07539 0.62181 1.00000
  H4 H 0.92461 0.44057 0.87819 1.00000
  H5 H 0.15891 0.19916 0.47357 1.00000
  H6 H 0.80084 0.84109 0.02643 1.00000
  H7 H 0.84109 0.80084 0.52643 1.00000
  H8 H 0.19916 0.15891 0.97357 1.00000
  H9 H 0.56212 0.31141 0.11682 1.00000
  H10 H 0.68859 0.43788 0.38318 1.00000
  H11 H 0.43788 0.68859 0.88318 1.00000
  H12 H 0.31141 0.56212 0.61682 1.00000
  Pd1 Pd 0.05923 0.31865 0.68158 1.00000
  Pd2 Pd 0.68135 0.94077 0.81842 1.00000
  Pd3 Pd 0.94077 0.68135 0.31842 1.00000
  Pd4 Pd 0.31865 0.05923 0.18158 1.00000
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