Navigation

HEAS Data Platform · Materials Science Database

Sr3Ru4

Alexandria ALEX

Alex-ID: agm005485609 · Space group: P6/mmm (#191)

Basic Information

Formula
Sr3Ru4
Alex-ID
agm005485609
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
170.03
ų
Cell a
6.4768
Å
Cell b
6.4768
Å
Cell c
4.6803
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ru4
Sr
3.00 · 42.9%
Ru
4.00 · 57.1%

Energy & Stability

Energy above hull
1.2878
eV/atom
Formation energy
1.2878
eV/atom
Corrected total energy
-33.1571
eV
Raw total energy
-33.1571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
9.8518
Total magnetisation
2.8762
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

Ru Sr

Computed at

2023-03-18 02:23:42.373493

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: agm005485609).

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 agm005485609
data_agm005485609
_cell_length_a     6.47677
_cell_length_b     6.47677
_cell_length_c     4.68035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       170.02996
_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 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Sr3 Sr 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.24625 1.00000
  Ru2 Ru 0.00000 0.00000 0.75375 1.00000
  Ru3 Ru 0.66667 0.33333 0.50000 1.00000
  Ru4 Ru 0.33333 0.66667 0.50000 1.00000
Get direct link