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Ba2Ge7Pd12

Alexandria ALEX

Alex-ID: agm005659012 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ba2Ge7Pd12
Alex-ID
agm005659012
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
377.95
ų
Cell a
3.9966
Å
Cell b
10.4498
Å
Cell c
10.4498
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ge7Pd12
Ba
2.00 · 9.5%
Ge
7.00 · 33.3%
Pd
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.5828
eV/atom
Corrected total energy
-110.7190
eV
Raw total energy
-110.7190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0663
eV
DOS at Fermi level
10.6311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

BaGe3Pd5 GePd2

Computed at

2023-06-21 07:27:58.605858

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: agm005659012).

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 agm005659012
data_agm005659012
_cell_length_a     3.99656
_cell_length_b     10.44984
_cell_length_c     10.44984
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.95208
_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 0.00000 1.00000
  Ba2 Ba 0.00000 0.66667 0.33333 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.05407 0.78131 1.00000
  Ge3 Ge 0.00000 0.72724 0.94593 1.00000
  Ge4 Ge 0.00000 0.21869 0.27275 1.00000
  Ge5 Ge 0.50000 0.62577 0.56240 1.00000
  Ge6 Ge 0.50000 0.93664 0.37423 1.00000
  Ge7 Ge 0.50000 0.43760 0.06336 1.00000
  Pd1 Pd 0.50000 0.90560 0.61782 1.00000
  Pd2 Pd 0.50000 0.71221 0.09440 1.00000
  Pd3 Pd 0.50000 0.38218 0.28779 1.00000
  Pd4 Pd 0.50000 0.23630 0.79129 1.00000
  Pd5 Pd 0.50000 0.55499 0.76370 1.00000
  Pd6 Pd 0.50000 0.20871 0.44501 1.00000
  Pd7 Pd 0.00000 0.06313 0.54524 1.00000
  Pd8 Pd 0.00000 0.48212 0.93687 1.00000
  Pd9 Pd 0.00000 0.45476 0.51788 1.00000
  Pd10 Pd 0.00000 0.77116 0.72236 1.00000
  Pd11 Pd 0.00000 0.95120 0.22883 1.00000
  Pd12 Pd 0.00000 0.27764 0.04880 1.00000
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