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NaAgRu

Alexandria ALEX

Alex-ID: agm002109934 · Space group: C2/m (#12)

Basic Information

Formula
NaAgRu
Alex-ID
agm002109934
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.72
ų
Cell a
6.1863
Å
Cell b
2.8376
Å
Cell c
12.6016
Å
α angle
90.00
°
β angle
107.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAgRu
Na
4.00 · 33.3%
Ag
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.5054
eV/atom
Formation energy
0.4617
eV/atom
Corrected total energy
-48.2447
eV
Raw total energy
-48.2447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
10.8861
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_6015_spg12

Decomposition

Na NaAg2 Ru

Computed at

2021-11-11 13:15:51.409866

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: agm002109934).

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 agm002109934
data_agm002109934
_cell_length_a     6.18627
_cell_length_b     2.83758
_cell_length_c     12.60157
_cell_angle_alpha  90.00000
_cell_angle_beta   107.71688
_cell_angle_gamma  90.00000
_cell_volume       210.71667
_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 0.65824 0.00000 0.83572 1.00000
  Na2 Na 0.34176 0.00000 0.16428 1.00000
  Na3 Na 0.65824 0.50000 0.33572 1.00000
  Na4 Na 0.34176 0.50000 0.66428 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.50000 0.00000 0.50000 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.12048 0.00000 0.82662 1.00000
  Ru2 Ru 0.87952 0.00000 0.17338 1.00000
  Ru3 Ru 0.12048 0.50000 0.32662 1.00000
  Ru4 Ru 0.87952 0.50000 0.67338 1.00000
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