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Pm2(Zn3Pd2)3

Alexandria ALEX

Alex-ID: agm005657125 · Space group: P6/mmm (#191)

Basic Information

Formula
Pm2(Zn3Pd2)3
Alex-ID
agm005657125
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
317.58
ų
Cell a
5.3723
Å
Cell b
5.3723
Å
Cell c
12.7060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(Zn3Pd2)3
Pm
2.00 · 11.8%
Zn
9.00 · 52.9%
Pd
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.4660
eV/atom
Corrected total energy
-60.0834
eV
Raw total energy
-60.0834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Zn2Pd PmZn3Pd2 ZnPd

Computed at

2023-06-18 20:20:00.811695

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: agm005657125).

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 agm005657125
data_agm005657125
_cell_length_a     5.37227
_cell_length_b     5.37227
_cell_length_c     12.70598
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       317.58078
_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 0.00000 0.00000 0.66350 1.00000
  Pm2 Pm 0.00000 0.00000 0.33650 1.00000
  Zn1 Zn 0.50000 0.00000 0.83893 1.00000
  Zn2 Zn 0.00000 0.50000 0.83893 1.00000
  Zn3 Zn 0.50000 0.50000 0.83893 1.00000
  Zn4 Zn 0.50000 0.00000 0.16107 1.00000
  Zn5 Zn 0.00000 0.50000 0.16107 1.00000
  Zn6 Zn 0.50000 0.50000 0.16107 1.00000
  Zn7 Zn 0.50000 0.00000 0.50000 1.00000
  Zn8 Zn 0.00000 0.50000 0.50000 1.00000
  Zn9 Zn 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.33333 0.66667 0.00000 1.00000
  Pd2 Pd 0.66667 0.33333 0.00000 1.00000
  Pd3 Pd 0.33333 0.66667 0.67239 1.00000
  Pd4 Pd 0.66667 0.33333 0.67239 1.00000
  Pd5 Pd 0.66667 0.33333 0.32761 1.00000
  Pd6 Pd 0.33333 0.66667 0.32761 1.00000
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