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Pm3Zn2SnPd9

Alexandria ALEX

Alex-ID: agm004677755 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm3Zn2SnPd9
Alex-ID
agm004677755
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
331.52
ų
Cell a
5.6797
Å
Cell b
5.6797
Å
Cell c
11.8665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Zn2SnPd9
Pm
3.00 · 20.0%
Zn
2.00 · 13.3%
Sn
1.00 · 6.7%
Pd
9.00 · 60.0%

Energy & Stability

Energy above hull
0.2466
eV/atom
Formation energy
-0.5301
eV/atom
Corrected total energy
-75.4988
eV
Raw total energy
-75.4988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_88_spg164

Decomposition

Pm2Zn3Pd4 PmSnPd ZnPd Pm8SnPd24

Computed at

2022-07-01 11:01:39.248263

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: agm004677755).

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 agm004677755
data_agm004677755
_cell_length_a     5.67970
_cell_length_b     5.67970
_cell_length_c     11.86648
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       331.51522
_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 0.33333 0.66667 0.76254 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.66667 0.33333 0.23746 1.00000
  Zn1 Zn 0.33333 0.66667 0.16238 1.00000
  Zn2 Zn 0.66667 0.33333 0.83762 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.83286 0.16714 0.67584 1.00000
  Pd2 Pd 0.83286 0.66572 0.67584 1.00000
  Pd3 Pd 0.33428 0.16714 0.67584 1.00000
  Pd4 Pd 0.66572 0.83286 0.32416 1.00000
  Pd5 Pd 0.16714 0.33428 0.32416 1.00000
  Pd6 Pd 0.16714 0.83286 0.32416 1.00000
  Pd7 Pd 0.50000 0.00000 0.00000 1.00000
  Pd8 Pd 0.00000 0.50000 0.00000 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
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