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Sr4(Ge3Ru)3

Alexandria ALEX

Alex-ID: agm008337455 · Space group: Pmm2 (#25)

Basic Information

Formula
Sr4(Ge3Ru)3
Alex-ID
agm008337455
Elements
3
Sites
16
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
354.76
ų
Cell a
4.3777
Å
Cell b
4.5898
Å
Cell c
17.6563
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4(Ge3Ru)3
Sr
4.00 · 25.0%
Ge
9.00 · 56.3%
Ru
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.4264
eV/atom
Corrected total energy
-82.9635
eV
Raw total energy
-82.9635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
8.9744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C9_46_spg25

Decomposition

SrGe2 Ge3Ru2 SrGe

Computed at

2024-03-05 00:40:46.115320

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: agm008337455).

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 agm008337455
data_agm008337455
_cell_length_a     4.37772
_cell_length_b     4.58980
_cell_length_c     17.65626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.76454
_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 0.40295 1.00000
  Sr2 Sr 0.00000 0.50000 0.89331 1.00000
  Sr3 Sr 0.50000 0.50000 0.11118 1.00000
  Sr4 Sr 0.50000 0.00000 0.60563 1.00000
  Ge1 Ge 0.00000 0.00000 0.02873 1.00000
  Ge2 Ge 0.00000 0.50000 0.54600 1.00000
  Ge3 Ge 0.50000 0.50000 0.45965 1.00000
  Ge4 Ge 0.50000 0.00000 0.95132 1.00000
  Ge5 Ge 0.00000 0.50000 0.25591 1.00000
  Ge6 Ge 0.00000 0.00000 0.74353 1.00000
  Ge7 Ge 0.50000 0.00000 0.26028 1.00000
  Ge8 Ge 0.50000 0.50000 0.75367 1.00000
  Ge9 Ge 0.00000 0.00000 0.17089 1.00000
  Ru1 Ru 0.00000 0.50000 0.68453 1.00000
  Ru2 Ru 0.50000 0.50000 0.31868 1.00000
  Ru3 Ru 0.50000 0.00000 0.81373 1.00000
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