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BaNa2RuCl8

Alexandria ALEX

Alex-ID: agm004909366 · Space group: P-1 (#2)

Basic Information

Formula
BaNa2RuCl8
Alex-ID
agm004909366
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
354.55
ų
Cell a
6.1828
Å
Cell b
6.6632
Å
Cell c
8.7133
Å
α angle
82.77
°
β angle
86.45
°
γ angle
85.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa2RuCl8
Ba
1.00 · 8.3%
Na
2.00 · 16.7%
Ru
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-1.7676
eV/atom
Corrected total energy
-45.0788
eV
Raw total energy
-45.0788
eV

Electronic Structure

Indirect band gap
0.0253
eV
Direct band gap
0.0515
eV
DOS at Fermi level
5.0318
Total magnetisation
2.0003
μB

Additional Information

Prototype ID

ABC2D8_313_spg2

Decomposition

Na2RuCl6 BaCl2

Computed at

2023-01-01 22:22:59.766160

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: agm004909366).

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 agm004909366
data_agm004909366
_cell_length_a     6.18281
_cell_length_b     6.66323
_cell_length_c     8.71331
_cell_angle_alpha  82.77385
_cell_angle_beta   86.44677
_cell_angle_gamma  85.55888
_cell_volume       354.55048
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.44508 0.43691 0.73554 1.00000
  Na2 Na 0.55492 0.56309 0.26446 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.13568 0.76490 0.20755 1.00000
  Cl2 Cl 0.71179 0.80261 0.99089 1.00000
  Cl3 Cl 0.80076 0.18828 0.18280 1.00000
  Cl4 Cl 0.86432 0.23510 0.79245 1.00000
  Cl5 Cl 0.28821 0.19739 0.00911 1.00000
  Cl6 Cl 0.19924 0.81172 0.81720 1.00000
  Cl7 Cl 0.63419 0.71954 0.52467 1.00000
  Cl8 Cl 0.36581 0.28046 0.47533 1.00000
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