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NaLa2RuO8

Alexandria ALEX

Alex-ID: agm004899367 · Space group: P-1 (#2)

Basic Information

Formula
NaLa2RuO8
Alex-ID
agm004899367
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
162.84
ų
Cell a
5.2428
Å
Cell b
4.3646
Å
Cell c
7.3568
Å
α angle
75.31
°
β angle
90.25
°
γ angle
90.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLa2RuO8
Na
1.00 · 8.3%
La
2.00 · 16.7%
Ru
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-2.3258
eV/atom
Corrected total energy
-88.0247
eV
Raw total energy
-82.4064
eV

Electronic Structure

Indirect band gap
0.0853
eV
Direct band gap
0.2102
eV
DOS at Fermi level
2.6845
Total magnetisation
0.9572
μB

Additional Information

Prototype ID

ABC2D8_907_spg2

Decomposition

LaO2 NaRuO4

Computed at

2023-01-06 05:13:24.832400

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: agm004899367).

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 agm004899367
data_agm004899367
_cell_length_a     5.24276
_cell_length_b     4.36463
_cell_length_c     7.35680
_cell_angle_alpha  75.31382
_cell_angle_beta   90.24553
_cell_angle_gamma  90.49235
_cell_volume       162.83697
_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 0.00000 0.00000 0.50000 1.00000
  La1 La 0.51011 0.37817 0.78436 1.00000
  La2 La 0.48989 0.62183 0.21564 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00946 0.67300 0.23496 1.00000
  O2 O 0.69114 0.82135 0.90925 1.00000
  O3 O 0.78581 0.22395 0.11516 1.00000
  O4 O 0.99054 0.32700 0.76504 1.00000
  O5 O 0.30886 0.17865 0.09075 1.00000
  O6 O 0.21419 0.77605 0.88484 1.00000
  O7 O 0.54230 0.83985 0.49778 1.00000
  O8 O 0.45770 0.16015 0.50222 1.00000
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