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HEAS Data Platform · Materials Science Database

Pm4Ni3Pd

Alexandria ALEX

Alex-ID: agm003554205 · Space group: Pmm2 (#25)

Basic Information

Formula
Pm4Ni3Pd
Alex-ID
agm003554205
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
177.88
ų
Cell a
3.8106
Å
Cell b
4.4339
Å
Cell c
10.5282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Ni3Pd
Pm
4.00 · 50.0%
Ni
3.00 · 37.5%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.4601
eV/atom
Corrected total energy
-45.2278
eV
Raw total energy
-45.2278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
4.0788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_450_spg25

Decomposition

PmNi PmPd

Computed at

2022-03-22 20:04:11.154880

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: agm003554205).

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 agm003554205
data_agm003554205
_cell_length_a     3.81061
_cell_length_b     4.43386
_cell_length_c     10.52825
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.88203
_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 0.50000 0.50000 0.36916 1.00000
  Pm2 Pm 0.00000 0.50000 0.85534 1.00000
  Pm3 Pm 0.00000 0.00000 0.13968 1.00000
  Pm4 Pm 0.50000 0.00000 0.63744 1.00000
  Ni1 Ni 0.00000 0.50000 0.57280 1.00000
  Ni2 Ni 0.00000 0.00000 0.42885 1.00000
  Ni3 Ni 0.50000 0.00000 0.91839 1.00000
  Pd1 Pd 0.50000 0.50000 0.07833 1.00000
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