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NaRu2Cl

Alexandria ALEX

Alex-ID: agm002864571 · Space group: I-42d (#122)

Basic Information

Formula
NaRu2Cl
Alex-ID
agm002864571
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
138.08
ų
Cell a
7.3657
Å
Cell b
7.3657
Å
Cell c
5.7969
Å
α angle
50.56
°
β angle
50.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaRu2Cl
Ru
4.00 · 50.0%
Na
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
1.8061
eV/atom
Formation energy
0.7553
eV/atom
Corrected total energy
-36.2065
eV
Raw total energy
-36.2065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1125
eV
DOS at Fermi level
2.0925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ru NaCl

Computed at

2016-12-19 08:26:46

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: agm002864571).

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 agm002864571
data_agm002864571
_cell_length_a     7.36570
_cell_length_b     7.36570
_cell_length_c     5.79694
_cell_angle_alpha  50.55706
_cell_angle_beta   50.55706
_cell_angle_gamma  90.00000
_cell_volume       138.08273
_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 0.71716 0.12500 0.25000 1.00000
  Ru2 Ru 0.03284 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.28284 0.75000 1.00000
  Ru4 Ru 0.87500 0.96716 0.75000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.75000 0.25000 0.50000 1.00000
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