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Ge2Bi4Pd

Alexandria ALEX

Alex-ID: agm095995136 · Space group: P1 (#1)

Basic Information

Formula
Ge2Bi4Pd
Alex-ID
agm095995136
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
193.32
ų
Cell a
4.6211
Å
Cell b
5.2390
Å
Cell c
7.9859
Å
α angle
90.77
°
β angle
90.36
°
γ angle
90.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2Bi4Pd
Ge
2.00 · 28.6%
Bi
4.00 · 57.1%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1856
eV/atom
Formation energy
0.0545
eV/atom
Corrected total energy
-29.5696
eV
Raw total energy
-29.5696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0438
eV
DOS at Fermi level
4.1302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6183_spg47

Decomposition

Ge Bi GePd

Computed at

2025-04-10 18:56:22

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: agm095995136).

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 agm095995136
data_agm095995136
_cell_length_a     4.62112
_cell_length_b     5.23900
_cell_length_c     7.98587
_cell_angle_alpha  90.76974
_cell_angle_beta   90.36204
_cell_angle_gamma  90.17879
_cell_volume       193.31598
_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 0.01671 0.99604 0.00139 1.00000
  Ge2 Ge 0.51294 0.00127 0.50137 1.00000
  Bi1 Bi 0.48397 0.29971 0.18508 1.00000
  Bi2 Bi 0.02127 0.28973 0.65138 1.00000
  Bi3 Bi 0.01592 0.70835 0.34499 1.00000
  Bi4 Bi 0.48310 0.71223 0.81960 1.00000
  Pd1 Pd 0.96608 0.49267 0.99619 1.00000
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