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Pm2Zn3Pd

Alexandria ALEX

Alex-ID: agm017190964 · Space group: Cm (#8)

Basic Information

Formula
Pm2Zn3Pd
Alex-ID
agm017190964
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
125.83
ų
Cell a
5.6537
Å
Cell b
5.6537
Å
Cell c
7.1415
Å
α angle
52.94
°
β angle
127.06
°
γ angle
133.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Zn3Pd
Pm
2.00 · 33.3%
Zn
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.5149
eV/atom
Corrected total energy
-21.6180
eV
Raw total energy
-21.6180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
4.1332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

PmZnPd PmZn2

Computed at

2025-04-15 11:12:52

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: agm017190964).

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 agm017190964
data_agm017190964
_cell_length_a     5.65367
_cell_length_b     5.65367
_cell_length_c     7.14147
_cell_angle_alpha  52.93963
_cell_angle_beta   127.06037
_cell_angle_gamma  133.00389
_cell_volume       125.82932
_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 0.45631 0.54369 0.69861 1.00000
  Pm2 Pm 0.54110 0.45890 0.28884 1.00000
  Zn1 Zn 0.16888 0.83112 0.71698 1.00000
  Zn2 Zn 0.16267 0.83733 0.10616 1.00000
  Zn3 Zn 0.83100 0.16900 0.88834 1.00000
  Pd1 Pd 0.83952 0.16048 0.30106 1.00000
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