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Pm3SnPd3

Alexandria ALEX

Alex-ID: agm003546554 · Space group: P6_3/m (#176)

Basic Information

Formula
Pm3SnPd3
Alex-ID
agm003546554
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
339.23
ų
Cell a
4.9257
Å
Cell b
8.9176
Å
Cell c
8.9176
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3SnPd3
Pm
6.00 · 42.9%
Sn
2.00 · 14.3%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1853
eV/atom
Formation energy
-0.6863
eV/atom
Corrected total energy
-77.2742
eV
Raw total energy
-77.2742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_376_spg176

Decomposition

PmSnPd PmPd

Computed at

2022-04-03 08:01:16.484138

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: agm003546554).

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 agm003546554
data_agm003546554
_cell_length_a     4.92569
_cell_length_b     8.91762
_cell_length_c     8.91762
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.23165
_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 0.75000 0.67326 0.59241 1.00000
  Pm2 Pm 0.75000 0.40759 0.08085 1.00000
  Pm3 Pm 0.75000 0.91915 0.32674 1.00000
  Pm4 Pm 0.25000 0.32674 0.40759 1.00000
  Pm5 Pm 0.25000 0.59241 0.91915 1.00000
  Pm6 Pm 0.25000 0.08085 0.67326 1.00000
  Sn1 Sn 0.25000 0.66667 0.33333 1.00000
  Sn2 Sn 0.75000 0.33333 0.66667 1.00000
  Pd1 Pd 0.25000 0.83494 0.79968 1.00000
  Pd2 Pd 0.25000 0.20032 0.03526 1.00000
  Pd3 Pd 0.25000 0.96474 0.16506 1.00000
  Pd4 Pd 0.75000 0.16506 0.20032 1.00000
  Pd5 Pd 0.75000 0.79968 0.96474 1.00000
  Pd6 Pd 0.75000 0.03526 0.83494 1.00000
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