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AcSi8Ni2Pd

Alexandria ALEX

Alex-ID: agm004893531 · Space group: R-3 (#148)

Basic Information

Formula
AcSi8Ni2Pd
Alex-ID
agm004893531
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
204.58
ų
Cell a
5.0835
Å
Cell b
5.0835
Å
Cell c
9.6010
Å
α angle
74.65
°
β angle
74.65
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSi8Ni2Pd
Ac
1.00 · 8.3%
Si
8.00 · 66.7%
Ni
2.00 · 16.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3659
eV/atom
Formation energy
-0.0919
eV/atom
Corrected total energy
-65.3563
eV
Raw total energy
-65.3563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_306_spg148

Decomposition

Si2Ni AcSi3Pd Si

Computed at

2023-01-06 20:27:17.187271

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: agm004893531).

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 agm004893531
data_agm004893531
_cell_length_a     5.08347
_cell_length_b     5.08347
_cell_length_c     9.60096
_cell_angle_alpha  74.64865
_cell_angle_beta   74.64865
_cell_angle_gamma  60.00000
_cell_volume       204.57929
_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 0.50000 1.00000
  Si1 Si 0.12738 0.12738 0.61787 1.00000
  Si2 Si 0.60492 0.30091 0.18670 1.00000
  Si3 Si 0.87262 0.87262 0.38213 1.00000
  Si4 Si 0.90748 0.60492 0.18670 1.00000
  Si5 Si 0.09252 0.39508 0.81330 1.00000
  Si6 Si 0.30091 0.90748 0.18670 1.00000
  Si7 Si 0.69909 0.09252 0.81330 1.00000
  Si8 Si 0.39508 0.69909 0.81330 1.00000
  Ni1 Ni 0.21688 0.21688 0.34937 1.00000
  Ni2 Ni 0.78312 0.78312 0.65063 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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