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Ge2Sb2Pd5

Alexandria ALEX

Alex-ID: agm003316620 · Space group: C2/m (#12)

Basic Information

Formula
Ge2Sb2Pd5
Alex-ID
agm003316620
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.78
ų
Cell a
4.5619
Å
Cell b
7.1026
Å
Cell c
7.6772
Å
α angle
127.73
°
β angle
90.00
°
γ angle
108.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2Sb2Pd5
Ge
2.00 · 22.2%
Sb
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1502
eV/atom
Formation energy
-0.3215
eV/atom
Corrected total energy
-46.3369
eV
Raw total energy
-46.3369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0753
eV
DOS at Fermi level
3.9548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

GePd2 Sb2Pd

Computed at

2022-01-19 20:43:45.882372

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: agm003316620).

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 agm003316620
data_agm003316620
_cell_length_a     4.56190
_cell_length_b     7.10259
_cell_length_c     7.67720
_cell_angle_alpha  127.73463
_cell_angle_beta   90.00000
_cell_angle_gamma  108.73208
_cell_volume       179.77595
_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 0.12730 0.25460 0.84779 1.00000
  Ge2 Ge 0.87270 0.74540 0.15221 1.00000
  Sb1 Sb 0.37105 0.74211 0.66315 1.00000
  Sb2 Sb 0.62895 0.25789 0.33685 1.00000
  Pd1 Pd 0.35656 0.71312 0.98850 1.00000
  Pd2 Pd 0.64344 0.28688 0.01150 1.00000
  Pd3 Pd 0.11057 0.22114 0.50412 1.00000
  Pd4 Pd 0.88943 0.77886 0.49588 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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