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Pa3(SnPd)4

Alexandria ALEX

Alex-ID: agm009763339 · Space group: Immm (#71)

Basic Information

Formula
Pa3(SnPd)4
Alex-ID
agm009763339
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.98
ų
Cell a
15.1220
Å
Cell b
15.1220
Å
Cell c
15.1220
Å
α angle
167.26
°
β angle
161.81
°
γ angle
22.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(SnPd)4
Pa
3.00 · 27.3%
Sn
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1385
eV/atom
Formation energy
-0.4406
eV/atom
Corrected total energy
-70.1248
eV
Raw total energy
-70.1248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
13.8948
Total magnetisation
2.2869
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

SnPd Pa3Sn4Pd3 PaPd3

Computed at

2024-04-19 20:00:20.889544

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: agm009763339).

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 agm009763339
data_agm009763339
_cell_length_a     15.12195
_cell_length_b     15.12195
_cell_length_c     15.12195
_cell_angle_alpha  167.25918
_cell_angle_beta   161.81426
_cell_angle_gamma  22.26710
_cell_volume       237.97736
_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
  Pa1 Pa 0.64369 0.14369 0.50000 1.00000
  Pa2 Pa 0.35631 0.85631 0.50000 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.19101 0.69101 0.50000 1.00000
  Sn2 Sn 0.55100 0.55100 0.00000 1.00000
  Sn3 Sn 0.44900 0.44900 0.00000 1.00000
  Sn4 Sn 0.80899 0.30899 0.50000 1.00000
  Pd1 Pd 0.73238 0.73238 0.00000 1.00000
  Pd2 Pd 0.90271 0.40271 0.50000 1.00000
  Pd3 Pd 0.09729 0.59729 0.50000 1.00000
  Pd4 Pd 0.26762 0.26762 0.00000 1.00000
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