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Ac4SnPd3

Alexandria ALEX

Alex-ID: agm003553738 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ac4SnPd3
Alex-ID
agm003553738
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
242.73
ų
Cell a
4.3767
Å
Cell b
4.7227
Å
Cell c
11.7430
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4SnPd3
Ac
4.00 · 50.0%
Sn
1.00 · 12.5%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.7479
eV/atom
Corrected total energy
-41.9982
eV
Raw total energy
-41.9982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0863
eV
DOS at Fermi level
6.2458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Ac3Sn2Pd AcPd

Computed at

2022-03-22 22:02:59.771545

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: agm003553738).

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 agm003553738
data_agm003553738
_cell_length_a     4.37673
_cell_length_b     4.72272
_cell_length_c     11.74299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.72836
_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 0.50000 0.50000 0.37487 1.00000
  Ac2 Ac 0.00000 0.50000 0.85228 1.00000
  Ac3 Ac 0.00000 0.00000 0.14718 1.00000
  Ac4 Ac 0.50000 0.00000 0.63488 1.00000
  Sn1 Sn 0.50000 0.50000 0.07303 1.00000
  Pd1 Pd 0.00000 0.50000 0.58336 1.00000
  Pd2 Pd 0.00000 0.00000 0.42150 1.00000
  Pd3 Pd 0.50000 0.00000 0.91291 1.00000
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