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PmNiPd

Alexandria ALEX

Alex-ID: agm005696716 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PmNiPd
Alex-ID
agm005696716
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
108.00
ų
Cell a
5.2580
Å
Cell b
5.3293
Å
Cell c
5.3293
Å
α angle
62.23
°
β angle
60.44
°
γ angle
60.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNiPd
Pm
2.00 · 33.3%
Ni
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.5550
eV/atom
Corrected total energy
-34.7846
eV
Raw total energy
-34.7846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
2.8331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Pm2Ni7 Pm3Pd4 PmNi5

Computed at

2023-06-17 22:36:23.602861

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: agm005696716).

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 agm005696716
data_agm005696716
_cell_length_a     5.25800
_cell_length_b     5.32927
_cell_length_c     5.32927
_cell_angle_alpha  62.23432
_cell_angle_beta   60.44140
_cell_angle_gamma  60.44140
_cell_volume       107.99577
_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 0.88106 0.36894 0.36894 1.00000
  Pm2 Pm 0.11894 0.63106 0.63106 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
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