NaSrNd7(RuO8)2

Alexandria ALEX

Alex-ID: agm010395960 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaSrNd7(RuO8)2

Alex-ID

agm010395960

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

412.63

Å³

Cell a

6.9479

Cell b

8.0012

Cell c

8.3390

α angle

91.54

β angle

108.10

γ angle

108.91

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaSrNd7(RuO8)2

1.00 · 3.7%

7.00 · 25.9%

2.00 · 7.4%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.1246

eV/atom

Formation energy

-3.0133

eV/atom

Corrected total energy

-215.6574

Raw total energy

-204.4207

Electronic Structure

Indirect band gap

0.0773

Direct band gap

0.0883

DOS at Fermi level

5.6397

Total magnetisation

4.0001

μB

Additional Information

Prototype ID

ABC2D7E16_0_spg1

Decomposition

NaSr3RuO6 Nd5(RuO6)2 Na3RuO4 Nd2O3 Ru

Computed at

2024-05-31 10:22:27.423435

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: agm010395960).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010395960
data_agm010395960
_cell_length_a     6.94786
_cell_length_b     8.00122
_cell_length_c     8.33901
_cell_angle_alpha  91.53810
_cell_angle_beta   108.10207
_cell_angle_gamma  108.91106
_cell_volume       412.63356
_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 0.04099 0.27159 0.26351 1.00000
  Sr1 Sr 0.30952 0.53569 0.04881 1.00000
  Nd1 Nd 0.27177 0.05956 0.59555 1.00000
  Nd2 Nd 0.75720 0.48529 0.89178 1.00000
  Nd3 Nd 0.28843 0.06049 0.05193 1.00000
  Nd4 Nd 0.70684 0.45582 0.45500 1.00000
  Nd5 Nd 0.26137 0.61411 0.59731 1.00000
  Nd6 Nd 0.72938 0.95585 0.96897 1.00000
  Nd7 Nd 0.70191 0.96219 0.45510 1.00000
  Ru1 Ru 0.98704 0.24213 0.75131 1.00000
  Ru2 Ru 0.00837 0.75391 0.25330 1.00000
  O1 O 0.94178 0.99022 0.77990 1.00000
  O2 O 0.92333 0.27172 0.97473 1.00000
  O3 O 0.65243 0.20246 0.62284 1.00000
  O4 O 0.32774 0.28256 0.85281 1.00000
  O5 O 0.02972 0.22363 0.52454 1.00000
  O6 O 0.01728 0.50193 0.74000 1.00000
  O7 O 0.61754 0.04055 0.18562 1.00000
  O8 O 0.39647 0.33227 0.24461 1.00000
  O9 O 0.57995 0.57572 0.64330 1.00000
  O10 O 0.37792 0.88294 0.79532 1.00000
  O11 O 0.98207 0.51705 0.32201 1.00000
  O12 O 0.92267 0.79184 0.46437 1.00000
  O13 O 0.69599 0.67795 0.08130 1.00000
  O14 O 0.32877 0.83718 0.42088 1.00000
  O15 O 0.08932 0.72454 0.04785 1.00000
  O16 O 0.05420 0.00080 0.21736 1.00000

Get direct link