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Sr3Gd7Ru2

Alexandria ALEX

Alex-ID: agm101229243 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Gd7Ru2
Alex-ID
agm101229243
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
428.92
ų
Cell a
7.1921
Å
Cell b
7.1921
Å
Cell c
10.4428
Å
α angle
69.79
°
β angle
110.21
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Gd7Ru2
Sr
3.00 · 25.0%
Gd
7.00 · 58.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-0.0766
eV/atom
Corrected total energy
-123.1056
eV
Raw total energy
-123.1056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
15.3112
Total magnetisation
52.5254
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Gd3Ru Sr Gd

Computed at

2025-05-17 15:42:51

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: agm101229243).

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 agm101229243
data_agm101229243
_cell_length_a     7.19213
_cell_length_b     7.19213
_cell_length_c     10.44285
_cell_angle_alpha  69.79021
_cell_angle_beta   110.20979
_cell_angle_gamma  120.01291
_cell_volume       428.92394
_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
  Sr2 Sr 0.85516 0.14484 0.56561 1.00000
  Sr3 Sr 0.14484 0.85516 0.43439 1.00000
  Gd1 Gd 0.50000 0.50000 0.50000 1.00000
  Gd2 Gd 0.43873 0.06789 0.80959 1.00000
  Gd3 Gd 0.93211 0.56127 0.80959 1.00000
  Gd4 Gd 0.43837 0.56163 0.80904 1.00000
  Gd5 Gd 0.56127 0.93211 0.19041 1.00000
  Gd6 Gd 0.56163 0.43837 0.19096 1.00000
  Gd7 Gd 0.06789 0.43873 0.19041 1.00000
  Ru1 Ru 0.66899 0.33101 0.00540 1.00000
  Ru2 Ru 0.33101 0.66899 0.99460 1.00000
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