Nd(RuO4)3

Alexandria ALEX

Alex-ID: agm043051663 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Nd(RuO4)3

Alex-ID

agm043051663

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

658.66

Å³

Cell a

7.4640

Cell b

10.2779

Cell c

10.0489

α angle

71.31

β angle

71.34

γ angle

67.84

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd(RuO4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.0407

eV/atom

Formation energy

-1.6057

eV/atom

Corrected total energy

-235.5798

Raw total energy

-218.7249

Electronic Structure

Indirect band gap

0.0052

Direct band gap

0.0188

DOS at Fermi level

23.6555

Total magnetisation

6.2165

μB

Additional Information

Prototype ID

AB3C12_476_spg1

Decomposition

Nd5(RuO6)2 RuO4 RuO2

Computed at

2025-02-26 10:23:11

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: agm043051663).

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 agm043051663
data_agm043051663
_cell_length_a     7.46402
_cell_length_b     10.27793
_cell_length_c     10.04886
_cell_angle_alpha  71.30576
_cell_angle_beta   71.34191
_cell_angle_gamma  67.84161
_cell_volume       658.65861
_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
  Nd1 Nd 0.88335 0.20764 0.90088 1.00000
  Nd2 Nd 0.35394 0.67051 0.43802 1.00000
  Ru1 Ru 0.50979 0.98727 0.10814 1.00000
  Ru2 Ru 0.59329 0.58638 0.04647 1.00000
  Ru3 Ru 0.86865 0.54514 0.56177 1.00000
  Ru4 Ru 0.89398 0.03719 0.32370 1.00000
  Ru5 Ru 0.30580 0.98952 0.62423 1.00000
  Ru6 Ru 0.31703 0.38808 0.84004 1.00000
  O1 O 0.94727 0.12565 0.13937 1.00000
  O2 O 0.70649 0.41681 0.99929 1.00000
  O3 O 0.09057 0.57950 0.44790 1.00000
  O4 O 0.35723 0.13796 0.17370 1.00000
  O5 O 0.76861 0.67212 0.00722 1.00000
  O6 O 0.69178 0.97951 0.35371 1.00000
  O7 O 0.51981 0.83157 0.24962 1.00000
  O8 O 0.40970 0.69082 0.95432 1.00000
  O9 O 0.69253 0.57652 0.46229 1.00000
  O10 O 0.91949 0.36395 0.66308 1.00000
  O11 O 0.76842 0.65619 0.68213 1.00000
  O12 O 0.48857 0.56025 0.23490 1.00000
  O13 O 0.52037 0.96623 0.66993 1.00000
  O14 O 0.74938 0.00554 0.02649 1.00000
  O15 O 0.84165 0.15329 0.43165 1.00000
  O16 O 0.09870 0.88281 0.36033 1.00000
  O17 O 0.31850 0.83106 0.58224 1.00000
  O18 O 0.40695 0.97369 0.98411 1.00000
  O19 O 0.32169 0.50813 0.66659 1.00000
  O20 O 0.26721 0.13356 0.47970 1.00000
  O21 O 0.21952 0.48201 0.97390 1.00000
  O22 O 0.10112 0.02883 0.77087 1.00000
  O23 O 0.17349 0.27655 0.85985 1.00000
  O24 O 0.56501 0.27706 0.84707 1.00000

Get direct link