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Pm(NdPd)3

Alexandria ALEX

Alex-ID: agm003542002 · Space group: C2/m (#12)

Basic Information

Formula
Pm(NdPd)3
Alex-ID
agm003542002
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.70
ų
Cell a
7.1935
Å
Cell b
7.1935
Å
Cell c
7.2726
Å
α angle
90.91
°
β angle
90.91
°
γ angle
96.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(NdPd)3
Pm
2.00 · 14.3%
Nd
6.00 · 42.9%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-0.5970
eV/atom
Corrected total energy
-77.6510
eV
Raw total energy
-77.6510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
12.7753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Nd7Pd3 NdPd PmPd

Computed at

2022-04-03 07:33:48.104970

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: agm003542002).

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 agm003542002
data_agm003542002
_cell_length_a     7.19350
_cell_length_b     7.19350
_cell_length_c     7.27260
_cell_angle_alpha  90.91026
_cell_angle_beta   90.91026
_cell_angle_gamma  96.64544
_cell_volume       373.69584
_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 0.74127 0.74127 0.87617 1.00000
  Pm2 Pm 0.25873 0.25873 0.12383 1.00000
  Nd1 Nd 0.65552 0.65552 0.37234 1.00000
  Nd2 Nd 0.17706 0.82294 0.50000 1.00000
  Nd3 Nd 0.82294 0.17706 0.50000 1.00000
  Nd4 Nd 0.25123 0.74877 0.00000 1.00000
  Nd5 Nd 0.74877 0.25123 0.00000 1.00000
  Nd6 Nd 0.34448 0.34448 0.62766 1.00000
  Pd1 Pd 0.93707 0.93707 0.18991 1.00000
  Pd2 Pd 0.98618 0.49593 0.72118 1.00000
  Pd3 Pd 0.49593 0.98618 0.72118 1.00000
  Pd4 Pd 0.01382 0.50407 0.27882 1.00000
  Pd5 Pd 0.50407 0.01382 0.27882 1.00000
  Pd6 Pd 0.06293 0.06293 0.81009 1.00000
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