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Ac(SiPd3)3

Alexandria ALEX

Alex-ID: agm006014765 · Space group: C2/m (#12)

Basic Information

Formula
Ac(SiPd3)3
Alex-ID
agm006014765
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.54
ų
Cell a
5.2544
Å
Cell b
6.3803
Å
Cell c
7.1804
Å
α angle
83.65
°
β angle
68.54
°
γ angle
72.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(SiPd3)3
Ac
1.00 · 7.7%
Si
3.00 · 23.1%
Pd
9.00 · 69.2%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.6292
eV/atom
Corrected total energy
-75.2929
eV
Raw total energy
-75.2929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

Ac3(Si3Pd10)2 Ac2(Si2Pd7)3 SiPd2

Computed at

2023-08-10 08:18:48.105204

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: agm006014765).

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 agm006014765
data_agm006014765
_cell_length_a     5.25435
_cell_length_b     6.38031
_cell_length_c     7.18040
_cell_angle_alpha  83.64930
_cell_angle_beta   68.53815
_cell_angle_gamma  72.40294
_cell_volume       213.54474
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.69034 0.76840 0.77548 1.00000
  Pd2 Pd 0.30966 0.23160 0.22452 1.00000
  Pd3 Pd 0.53418 0.23160 0.77548 1.00000
  Pd4 Pd 0.46582 0.76840 0.22452 1.00000
  Pd5 Pd 0.70141 0.31769 0.36945 1.00000
  Pd6 Pd 0.29859 0.68231 0.63055 1.00000
  Pd7 Pd 0.92914 0.68231 0.36945 1.00000
  Pd8 Pd 0.07086 0.31769 0.63055 1.00000
  Pd9 Pd 0.00000 0.50000 0.00000 1.00000
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