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Sr2Ga2Ru2N

Alexandria ALEX

Alex-ID: agm025955705 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Ga2Ru2N
Alex-ID
agm025955705
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.55
ų
Cell a
6.3540
Å
Cell b
6.3540
Å
Cell c
7.5623
Å
α angle
51.77
°
β angle
128.23
°
γ angle
141.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ga2Ru2N
Sr
2.00 · 28.6%
Ga
2.00 · 28.6%
Ru
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5007
eV/atom
Corrected total energy
-39.4416
eV
Raw total energy
-39.4416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

Sr2Ga2Ru2N

Computed at

2025-05-06 12:20:42

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: agm025955705).

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 agm025955705
data_agm025955705
_cell_length_a     6.35396
_cell_length_b     6.35396
_cell_length_c     7.56231
_cell_angle_alpha  51.76654
_cell_angle_beta   128.23346
_cell_angle_gamma  141.13775
_cell_volume       144.54717
_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 0.43849 0.56151 0.17432 1.00000
  Sr2 Sr 0.56151 0.43849 0.82568 1.00000
  Ga1 Ga 0.17004 0.82996 0.61078 1.00000
  Ga2 Ga 0.82996 0.17004 0.38922 1.00000
  Ru1 Ru 0.18839 0.81161 0.29574 1.00000
  Ru2 Ru 0.81161 0.18839 0.70426 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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