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Ac3(SnPd)2

Alexandria ALEX

Alex-ID: agm008990897 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
Ac3(SnPd)2
Alex-ID
agm008990897
Elements
3
Sites
28
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
812.02
ų
Cell a
6.2125
Å
Cell b
8.9935
Å
Cell c
14.5336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(SnPd)2
Ac
12.00 · 42.9%
Sn
8.00 · 28.6%
Pd
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.8094
eV/atom
Corrected total energy
-145.5307
eV
Raw total energy
-145.5307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
18.5245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_2051_spg57

Decomposition

AcSnPd Ac3Sn2Pd Ac2SnPd2

Computed at

2024-11-02 19:20:47.677048

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: agm008990897).

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 agm008990897
data_agm008990897
_cell_length_a     6.21249
_cell_length_b     8.99349
_cell_length_c     14.53355
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       812.01781
_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 0.65665 0.60194 0.09730 1.00000
  Ac2 Ac 0.34335 0.39806 0.59730 1.00000
  Ac3 Ac 0.34335 0.10194 0.40270 1.00000
  Ac4 Ac 0.65665 0.89806 0.90270 1.00000
  Ac5 Ac 0.34335 0.39806 0.90270 1.00000
  Ac6 Ac 0.65665 0.60194 0.40270 1.00000
  Ac7 Ac 0.65665 0.89806 0.59730 1.00000
  Ac8 Ac 0.34335 0.10194 0.09730 1.00000
  Ac9 Ac 0.86228 0.24271 0.25000 1.00000
  Ac10 Ac 0.13772 0.75729 0.75000 1.00000
  Ac11 Ac 0.13772 0.74271 0.25000 1.00000
  Ac12 Ac 0.86228 0.25729 0.75000 1.00000
  Sn1 Sn 0.83047 0.25000 0.00000 1.00000
  Sn2 Sn 0.16953 0.75000 0.50000 1.00000
  Sn3 Sn 0.16953 0.75000 0.00000 1.00000
  Sn4 Sn 0.83047 0.25000 0.50000 1.00000
  Sn5 Sn 0.36024 0.39578 0.25000 1.00000
  Sn6 Sn 0.63976 0.60422 0.75000 1.00000
  Sn7 Sn 0.63976 0.89578 0.25000 1.00000
  Sn8 Sn 0.36024 0.10422 0.75000 1.00000
  Pd1 Pd 0.11936 0.45502 0.09235 1.00000
  Pd2 Pd 0.88064 0.54498 0.59235 1.00000
  Pd3 Pd 0.88064 0.95502 0.40765 1.00000
  Pd4 Pd 0.11936 0.04498 0.90765 1.00000
  Pd5 Pd 0.88064 0.54498 0.90765 1.00000
  Pd6 Pd 0.11936 0.45502 0.40765 1.00000
  Pd7 Pd 0.11936 0.04498 0.59235 1.00000
  Pd8 Pd 0.88064 0.95502 0.09235 1.00000
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