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SrLiGePd

Alexandria ALEX

Alex-ID: agm005192054 · Space group: R3m (#160)

Basic Information

Formula
SrLiGePd
Alex-ID
agm005192054
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
89.91
ų
Cell a
4.4179
Å
Cell b
4.4193
Å
Cell c
5.8967
Å
α angle
111.99
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiGePd
Sr
1.00 · 25.0%
Li
1.00 · 25.0%
Ge
1.00 · 25.0%
Pd
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.5957
eV/atom
Corrected total energy
-15.7961
eV
Raw total energy
-15.7961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1528_spg160

Decomposition

Sr3Ge2Pd3 Li4GePd SrGePd SrLi2Ge

Computed at

2022-08-07 14:11:12.313082

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: agm005192054).

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 agm005192054
data_agm005192054
_cell_length_a     4.41792
_cell_length_b     4.41928
_cell_length_c     5.89673
_cell_angle_alpha  111.99103
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98977
_cell_volume       89.91285
_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 0.62390 0.24780 0.51361 1.00000
  Li1 Li 0.81490 0.62979 0.08681 1.00000
  Ge1 Ge 0.10077 0.20154 0.94457 1.00000
  Pd1 Pd 0.42673 0.85347 0.92237 1.00000
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