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Ba8GePd2

Alexandria ALEX

Alex-ID: agm005994575 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba8GePd2
Alex-ID
agm005994575
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
614.57
ų
Cell a
6.7503
Å
Cell b
10.2536
Å
Cell c
10.2592
Å
α angle
120.06
°
β angle
89.99
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8GePd2
Ge
1.00 · 9.1%
Ba
8.00 · 72.7%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2530
eV/atom
Formation energy
-0.1290
eV/atom
Corrected total energy
-31.8035
eV
Raw total energy
-31.8035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2959
Total magnetisation
0.1904
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

Ba3Pd Ba2Ge

Computed at

2023-10-19 09:29:44.953785

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: agm005994575).

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 agm005994575
data_agm005994575
_cell_length_a     6.75026
_cell_length_b     10.25358
_cell_length_c     10.25922
_cell_angle_alpha  120.06208
_cell_angle_beta   89.99081
_cell_angle_gamma  90.01960
_cell_volume       614.56666
_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
  Ge1 Ge 0.00000 0.00000 0.99999 1.00000
  Ba1 Ba 0.26808 0.66680 0.33329 1.00000
  Ba2 Ba 0.73192 0.33320 0.66668 1.00000
  Ba3 Ba 0.75773 0.83760 0.16018 1.00000
  Ba4 Ba 0.24232 0.16043 0.32265 1.00000
  Ba5 Ba 0.24252 0.67739 0.83753 1.00000
  Ba6 Ba 0.24227 0.16240 0.83981 1.00000
  Ba7 Ba 0.75768 0.83956 0.67733 1.00000
  Ba8 Ba 0.75748 0.32261 0.16247 1.00000
  Pd1 Pd 0.21508 0.33316 0.66671 1.00000
  Pd2 Pd 0.78492 0.66684 0.33326 1.00000
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