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Ac2Sn4Pd9

Alexandria ALEX

Alex-ID: agm005646104 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac2Sn4Pd9
Alex-ID
agm005646104
Elements
3
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
318.25
ų
Cell a
4.5891
Å
Cell b
4.5891
Å
Cell c
17.4497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sn4Pd9
Ac
2.00 · 13.3%
Sn
4.00 · 26.7%
Pd
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.6155
eV/atom
Corrected total energy
-80.1966
eV
Raw total energy
-80.1965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.4159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_65_spg164

Decomposition

Ac2(SnPd3)3 Ac(SnPd)2 SnPd2

Computed at

2023-06-15 11:46:35.305905

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: agm005646104).

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 agm005646104
data_agm005646104
_cell_length_a     4.58906
_cell_length_b     4.58906
_cell_length_c     17.44967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       318.24718
_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
  Ac1 Ac 0.33333 0.66667 0.75347 1.00000
  Ac2 Ac 0.66667 0.33333 0.24653 1.00000
  Sn1 Sn 0.33333 0.66667 0.40004 1.00000
  Sn2 Sn 0.66667 0.33333 0.59996 1.00000
  Sn3 Sn 0.66667 0.33333 0.90202 1.00000
  Sn4 Sn 0.33333 0.66667 0.09798 1.00000
  Pd1 Pd 0.00000 0.00000 0.34300 1.00000
  Pd2 Pd 0.00000 0.00000 0.65700 1.00000
  Pd3 Pd 0.00000 0.00000 0.86270 1.00000
  Pd4 Pd 0.00000 0.00000 0.13730 1.00000
  Pd5 Pd 0.33333 0.66667 0.56048 1.00000
  Pd6 Pd 0.66667 0.33333 0.43952 1.00000
  Pd7 Pd 0.66667 0.33333 0.05518 1.00000
  Pd8 Pd 0.33333 0.66667 0.94482 1.00000
  Pd9 Pd 0.00000 0.00000 0.50000 1.00000
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