Navigation

HEAS Data Platform · Materials Science Database

Ba3Si11Pd23

Alexandria ALEX

Alex-ID: agm008186089 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ba3Si11Pd23
Alex-ID
agm008186089
Elements
3
Sites
74
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
1,260.23
ų
Cell a
12.1243
Å
Cell b
12.1243
Å
Cell c
12.1243
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Si11Pd23
Ba
6.00 · 8.1%
Si
22.00 · 29.7%
Pd
46.00 · 62.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7259
eV/atom
Corrected total energy
-423.4287
eV
Raw total energy
-423.4287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1080
eV
DOS at Fermi level
31.9966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B11C23_0_spg225

Decomposition

Ba3Si11Pd23

Computed at

2024-08-25 00:10:03.805092

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: agm008186089).

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 agm008186089
data_agm008186089
_cell_length_a     12.12426
_cell_length_b     12.12426
_cell_length_c     12.12426
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1260.23126
_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
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Ba2 Ba 0.50000 0.00000 0.00000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.00000 0.50000 0.00000 1.00000
  Ba5 Ba 0.00000 0.50000 0.50000 1.00000
  Ba6 Ba 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.33067 0.66933 0.33067 1.00000
  Si2 Si 0.33067 0.66933 0.66933 1.00000
  Si3 Si 0.66933 0.66933 0.33067 1.00000
  Si4 Si 0.66933 0.33067 0.66933 1.00000
  Si5 Si 0.66933 0.33067 0.33067 1.00000
  Si6 Si 0.33067 0.33067 0.66933 1.00000
  Si7 Si 0.33397 0.99809 0.33397 1.00000
  Si8 Si 0.99809 0.33397 0.33397 1.00000
  Si9 Si 0.33397 0.33397 0.99809 1.00000
  Si10 Si 0.33397 0.33397 0.33397 1.00000
  Si11 Si 0.66603 0.00191 0.66603 1.00000
  Si12 Si 0.00191 0.66603 0.66603 1.00000
  Si13 Si 0.66603 0.66603 0.00191 1.00000
  Si14 Si 0.66603 0.66603 0.66603 1.00000
  Si15 Si 0.10603 0.68192 0.10603 1.00000
  Si16 Si 0.68192 0.10603 0.10603 1.00000
  Si17 Si 0.10603 0.10603 0.68192 1.00000
  Si18 Si 0.10603 0.10603 0.10603 1.00000
  Si19 Si 0.89397 0.31808 0.89397 1.00000
  Si20 Si 0.31808 0.89397 0.89397 1.00000
  Si21 Si 0.89397 0.89397 0.31808 1.00000
  Si22 Si 0.89397 0.89397 0.89397 1.00000
  Pd1 Pd 0.41638 0.75086 0.41638 1.00000
  Pd2 Pd 0.75086 0.41638 0.41638 1.00000
  Pd3 Pd 0.41638 0.41638 0.75086 1.00000
  Pd4 Pd 0.41638 0.41638 0.41638 1.00000
  Pd5 Pd 0.58362 0.24914 0.58362 1.00000
  Pd6 Pd 0.24914 0.58362 0.58362 1.00000
  Pd7 Pd 0.58362 0.58362 0.24914 1.00000
  Pd8 Pd 0.58362 0.58362 0.58362 1.00000
  Pd9 Pd 0.19139 0.42584 0.19139 1.00000
  Pd10 Pd 0.42584 0.19139 0.19139 1.00000
  Pd11 Pd 0.19139 0.19139 0.42584 1.00000
  Pd12 Pd 0.19139 0.19139 0.19139 1.00000
  Pd13 Pd 0.80861 0.57416 0.80861 1.00000
  Pd14 Pd 0.57416 0.80861 0.80861 1.00000
  Pd15 Pd 0.80861 0.80861 0.57416 1.00000
  Pd16 Pd 0.80861 0.80861 0.80861 1.00000
  Pd17 Pd 0.12327 0.87673 0.12327 1.00000
  Pd18 Pd 0.12327 0.87673 0.87673 1.00000
  Pd19 Pd 0.87673 0.87673 0.12327 1.00000
  Pd20 Pd 0.87673 0.12327 0.87673 1.00000
  Pd21 Pd 0.87673 0.12327 0.12327 1.00000
  Pd22 Pd 0.12327 0.12327 0.87673 1.00000
  Pd23 Pd 0.58570 0.91868 0.24781 1.00000
  Pd24 Pd 0.24781 0.91868 0.24781 1.00000
  Pd25 Pd 0.24781 0.91868 0.58570 1.00000
  Pd26 Pd 0.91868 0.58570 0.24781 1.00000
  Pd27 Pd 0.91868 0.24781 0.58570 1.00000
  Pd28 Pd 0.91868 0.24781 0.24781 1.00000
  Pd29 Pd 0.24781 0.24781 0.91868 1.00000
  Pd30 Pd 0.58570 0.24781 0.91868 1.00000
  Pd31 Pd 0.24781 0.58570 0.91868 1.00000
  Pd32 Pd 0.24781 0.24781 0.58570 1.00000
  Pd33 Pd 0.24781 0.58570 0.24781 1.00000
  Pd34 Pd 0.58570 0.24781 0.24781 1.00000
  Pd35 Pd 0.41430 0.08132 0.75219 1.00000
  Pd36 Pd 0.75219 0.08132 0.75219 1.00000
  Pd37 Pd 0.75219 0.08132 0.41430 1.00000
  Pd38 Pd 0.08132 0.41430 0.75219 1.00000
  Pd39 Pd 0.08132 0.75219 0.41430 1.00000
  Pd40 Pd 0.08132 0.75219 0.75219 1.00000
  Pd41 Pd 0.75219 0.75219 0.08132 1.00000
  Pd42 Pd 0.41430 0.75219 0.08132 1.00000
  Pd43 Pd 0.75219 0.41430 0.08132 1.00000
  Pd44 Pd 0.75219 0.75219 0.41430 1.00000
  Pd45 Pd 0.75219 0.41430 0.75219 1.00000
  Pd46 Pd 0.41430 0.75219 0.75219 1.00000
Get direct link