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Na2GeRu

Alexandria ALEX

Alex-ID: agm002862292 · Space group: I-42d (#122)

Basic Information

Formula
Na2GeRu
Alex-ID
agm002862292
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
162.38
ų
Cell a
8.0945
Å
Cell b
8.0945
Å
Cell c
6.2371
Å
α angle
49.54
°
β angle
49.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2GeRu
Ru
2.00 · 25.0%
Ge
2.00 · 25.0%
Na
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7016
eV/atom
Formation energy
0.5539
eV/atom
Corrected total energy
-28.6313
eV
Raw total energy
-28.6313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0676
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_262_spg122

Decomposition

Ge3Ru2 Na Ru

Computed at

2017-01-01 02:27:46

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: agm002862292).

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 agm002862292
data_agm002862292
_cell_length_a     8.09447
_cell_length_b     8.09447
_cell_length_c     6.23715
_cell_angle_alpha  49.54193
_cell_angle_beta   49.54193
_cell_angle_gamma  90.00000
_cell_volume       162.37745
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  Na1 Na 0.62946 0.12500 0.25000 1.00000
  Na2 Na 0.12054 0.62500 0.25000 1.00000
  Na3 Na 0.37500 0.37054 0.75000 1.00000
  Na4 Na 0.87500 0.87946 0.75000 1.00000
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