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Pa2Sn2Pd3

Alexandria ALEX

Alex-ID: agm003303530 · Space group: I2_13 (#199)

Basic Information

Formula
Pa2Sn2Pd3
Alex-ID
agm003303530
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
317.78
ų
Cell a
7.4459
Å
Cell b
7.4460
Å
Cell c
7.4459
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Sn2Pd3
Pa
4.00 · 28.6%
Sn
4.00 · 28.6%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2698
eV/atom
Formation energy
-0.3479
eV/atom
Corrected total energy
-90.0336
eV
Raw total energy
-90.0336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.4151
Total magnetisation
2.7773
μB

Additional Information

Prototype ID

A2B2C3_80_spg199

Decomposition

Pa3Sn4Pd3 PaPd3

Computed at

2022-02-03 20:45:22.342383

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: agm003303530).

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 agm003303530
data_agm003303530
_cell_length_a     7.44587
_cell_length_b     7.44603
_cell_length_c     7.44588
_cell_angle_alpha  109.47184
_cell_angle_beta   109.46989
_cell_angle_gamma  109.47330
_cell_volume       317.78051
_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 0.00000 0.00003 0.49313 1.00000
  Pa2 Pa 0.50006 0.49316 0.50000 1.00000
  Pa3 Pa 0.50687 0.00686 0.00685 1.00000
  Pa4 Pa 0.99316 0.50002 0.00003 1.00000
  Sn1 Sn 0.00001 0.00001 0.89569 1.00000
  Sn2 Sn 0.49989 0.89564 0.49996 1.00000
  Sn3 Sn 0.10430 0.60429 0.60435 1.00000
  Sn4 Sn 0.39571 0.50000 0.00001 1.00000
  Pd1 Pd 0.76313 0.74995 0.01309 1.00000
  Pd2 Pd 0.73687 0.24997 0.48689 1.00000
  Pd3 Pd 0.98689 0.23692 0.25001 1.00000
  Pd4 Pd 0.51315 0.26317 0.74998 1.00000
  Pd5 Pd 0.24996 0.01312 0.26312 1.00000
  Pd6 Pd 0.75001 0.48685 0.23689 1.00000
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