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Sr(GePd2)6

Alexandria ALEX

Alex-ID: agm003683333 · Space group: R-3m (#166)

Basic Information

Formula
Sr(GePd2)6
Alex-ID
agm003683333
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
333.43
ų
Cell a
7.2699
Å
Cell b
7.2699
Å
Cell c
7.2699
Å
α angle
105.34
°
β angle
105.34
°
γ angle
105.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(GePd2)6
Sr
1.00 · 5.3%
Ge
6.00 · 31.6%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.5175
eV/atom
Corrected total energy
-101.5405
eV
Raw total energy
-101.5405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
8.0035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

SrGe3Pd5 SrGe2Pd5 GePd2

Computed at

2022-04-12 22:10:18.536317

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: agm003683333).

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 agm003683333
data_agm003683333
_cell_length_a     7.26987
_cell_length_b     7.26987
_cell_length_c     7.26987
_cell_angle_alpha  105.33763
_cell_angle_beta   105.33763
_cell_angle_gamma  105.33763
_cell_volume       333.43114
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.68821 0.25123 0.25123 1.00000
  Ge2 Ge 0.25123 0.25123 0.68821 1.00000
  Ge3 Ge 0.25123 0.68821 0.25123 1.00000
  Ge4 Ge 0.74877 0.74877 0.31179 1.00000
  Ge5 Ge 0.31179 0.74877 0.74877 1.00000
  Ge6 Ge 0.74877 0.31179 0.74877 1.00000
  Pd1 Pd 0.87531 0.12469 0.50000 1.00000
  Pd2 Pd 0.82930 0.56750 0.56750 1.00000
  Pd3 Pd 0.56750 0.56750 0.82930 1.00000
  Pd4 Pd 0.43250 0.17070 0.43250 1.00000
  Pd5 Pd 0.43250 0.43250 0.17070 1.00000
  Pd6 Pd 0.17070 0.43250 0.43250 1.00000
  Pd7 Pd 0.12469 0.50000 0.87531 1.00000
  Pd8 Pd 0.50000 0.87531 0.12469 1.00000
  Pd9 Pd 0.12469 0.87531 0.50000 1.00000
  Pd10 Pd 0.87531 0.50000 0.12469 1.00000
  Pd11 Pd 0.50000 0.12469 0.87531 1.00000
  Pd12 Pd 0.56750 0.82930 0.56750 1.00000
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