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Pm3Zn2Pd

Alexandria ALEX

Alex-ID: agm032244447 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Zn2Pd
Alex-ID
agm032244447
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.84
ų
Cell a
8.1309
Å
Cell b
8.1309
Å
Cell c
8.9088
Å
α angle
57.19
°
β angle
122.81
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Zn2Pd
Pm
6.00 · 50.0%
Zn
4.00 · 33.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.4697
eV/atom
Corrected total energy
-49.6384
eV
Raw total energy
-49.6384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
10.0613
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

PmZn PmPd

Computed at

2025-04-15 11:12:54

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: agm032244447).

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 agm032244447
data_agm032244447
_cell_length_a     8.13089
_cell_length_b     8.13089
_cell_length_c     8.90883
_cell_angle_alpha  57.19312
_cell_angle_beta   122.80688
_cell_angle_gamma  143.16802
_cell_volume       289.84190
_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 0.08797 0.91203 0.92083 1.00000
  Pm2 Pm 0.24940 0.75060 0.75913 1.00000
  Pm3 Pm 0.91203 0.08797 0.07917 1.00000
  Pm4 Pm 0.58564 0.41436 0.41774 1.00000
  Pm5 Pm 0.41436 0.58564 0.58226 1.00000
  Pm6 Pm 0.75060 0.24940 0.24087 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.83650 0.16350 0.66553 1.00000
  Zn4 Zn 0.16350 0.83650 0.33447 1.00000
  Pd1 Pd 0.34641 0.65359 0.19065 1.00000
  Pd2 Pd 0.65359 0.34641 0.80935 1.00000
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