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Sr(GePd)2

Alexandria ALEX

Alex-ID: agm003389802 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr(GePd)2
Alex-ID
agm003389802
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.46
ų
Cell a
3.9974
Å
Cell b
3.9974
Å
Cell c
9.8313
Å
α angle
101.73
°
β angle
101.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(GePd)2
Sr
1.00 · 20.0%
Ge
2.00 · 40.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6015
eV/atom
Formation energy
-0.1076
eV/atom
Corrected total energy
-21.8477
eV
Raw total energy
-21.8477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_574_spg139

Decomposition

Sr(GePd)2

Computed at

2022-03-14 14:19:43.337924

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: agm003389802).

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 agm003389802
data_agm003389802
_cell_length_a     3.99740
_cell_length_b     3.99740
_cell_length_c     9.83131
_cell_angle_alpha  101.72997
_cell_angle_beta   101.72997
_cell_angle_gamma  90.00000
_cell_volume       150.46384
_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 0.16906 0.16906 0.33812 1.00000
  Ge2 Ge 0.83094 0.83094 0.66188 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
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