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Ac3SnPd4

Alexandria ALEX

Alex-ID: agm003562002 · Space group: Immm (#71)

Basic Information

Formula
Ac3SnPd4
Alex-ID
agm003562002
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
223.60
ų
Cell a
4.2940
Å
Cell b
6.7319
Å
Cell c
8.7047
Å
α angle
112.75
°
β angle
104.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3SnPd4
Ac
3.00 · 37.5%
Sn
1.00 · 12.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-0.7584
eV/atom
Corrected total energy
-43.1664
eV
Raw total energy
-43.1664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

Ac3Pd5 Ac2SnPd2 AcSnPd2

Computed at

2022-03-22 22:39:12.524947

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: agm003562002).

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 agm003562002
data_agm003562002
_cell_length_a     4.29397
_cell_length_b     6.73187
_cell_length_c     8.70472
_cell_angle_alpha  112.74803
_cell_angle_beta   104.27911
_cell_angle_gamma  90.00000
_cell_volume       223.59674
_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 0.18833 0.18832 0.37665 1.00000
  Ac2 Ac 0.81167 0.81168 0.62335 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.37738 0.57970 0.75476 1.00000
  Pd2 Pd 0.62262 0.42030 0.24524 1.00000
  Pd3 Pd 0.62262 0.82494 0.24524 1.00000
  Pd4 Pd 0.37738 0.17506 0.75476 1.00000
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