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Na4Ru

Alexandria ALEX

Alex-ID: agm008103271 · Space group: C2/m (#12)

Basic Information

Formula
Na4Ru
Alex-ID
agm008103271
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.35
ų
Cell a
5.2237
Å
Cell b
5.2237
Å
Cell c
6.0338
Å
α angle
65.77
°
β angle
65.77
°
γ angle
60.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ru
Na
4.00 · 80.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6657
eV/atom
Formation energy
0.6657
eV/atom
Corrected total energy
-11.2233
eV
Raw total energy
-11.2233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.6852
Total magnetisation
1.5014
μB

Additional Information

Prototype ID

AB4_1707_spg12

Decomposition

Ru Na

Computed at

2024-07-10 22:38:52.704222

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: agm008103271).

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 agm008103271
data_agm008103271
_cell_length_a     5.22371
_cell_length_b     5.22371
_cell_length_c     6.03378
_cell_angle_alpha  65.77068
_cell_angle_beta   65.77068
_cell_angle_gamma  60.74132
_cell_volume       126.34939
_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
  Na1 Na 0.80394 0.80394 0.09185 1.00000
  Na2 Na 0.19606 0.19606 0.90815 1.00000
  Na3 Na 0.38913 0.38913 0.33176 1.00000
  Na4 Na 0.61087 0.61087 0.66824 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
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