Ac2(SnPd3)3

Alexandria ALEX

Alex-ID: agm026798447 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Ac2(SnPd3)3

Alex-ID

agm026798447

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

560.29

Å³

Cell a

8.1824

Cell b

8.1824

Cell c

10.8267

α angle

67.38

β angle

112.62

γ angle

120.43

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ac2(SnPd3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0029

eV/atom

Formation energy

-0.7149

eV/atom

Corrected total energy

-153.9399

Raw total energy

-153.9399

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0228

DOS at Fermi level

15.3848

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_16_spg15

Decomposition

Ac2(SnPd3)3

Computed at

2025-01-29 05:31:56

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: agm026798447).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm026798447
data_agm026798447
_cell_length_a     8.18244
_cell_length_b     8.18244
_cell_length_c     10.82670
_cell_angle_alpha  67.37963
_cell_angle_beta   112.62037
_cell_angle_gamma  120.43058
_cell_volume       560.28885
_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 0.24079 0.58360 0.25147 1.00000
  Ac2 Ac 0.75921 0.41640 0.74853 1.00000
  Ac3 Ac 0.58360 0.24079 0.24853 1.00000
  Ac4 Ac 0.41640 0.75921 0.75147 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Sn3 Sn 0.17871 0.34854 0.00112 1.00000
  Sn4 Sn 0.82129 0.65146 0.99888 1.00000
  Sn5 Sn 0.34854 0.17871 0.49888 1.00000
  Sn6 Sn 0.65146 0.82129 0.50112 1.00000
  Pd1 Pd 0.92567 0.72554 0.24646 1.00000
  Pd2 Pd 0.07433 0.27446 0.75354 1.00000
  Pd3 Pd 0.72554 0.92567 0.25354 1.00000
  Pd4 Pd 0.27446 0.07433 0.74646 1.00000
  Pd5 Pd 0.64362 0.52993 0.41791 1.00000
  Pd6 Pd 0.35638 0.47007 0.58209 1.00000
  Pd7 Pd 0.52993 0.64362 0.08209 1.00000
  Pd8 Pd 0.47007 0.35638 0.91791 1.00000
  Pd9 Pd 0.11997 0.11997 0.25000 1.00000
  Pd10 Pd 0.88003 0.88003 0.75000 1.00000
  Pd11 Pd 0.98737 0.17927 0.45925 1.00000
  Pd12 Pd 0.01263 0.82073 0.54075 1.00000
  Pd13 Pd 0.17927 0.98737 0.04075 1.00000
  Pd14 Pd 0.82073 0.01263 0.95925 1.00000
  Pd15 Pd 0.86023 0.30792 0.07072 1.00000
  Pd16 Pd 0.13977 0.69208 0.92928 1.00000
  Pd17 Pd 0.30792 0.86023 0.42928 1.00000
  Pd18 Pd 0.69208 0.13977 0.57072 1.00000

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