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Rb3Nd2O4

Alexandria ALEX

Alex-ID: agm005687971 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Nd2O4
Alex-ID
agm005687971
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.29
ų
Cell a
3.9622
Å
Cell b
6.9798
Å
Cell c
8.8353
Å
α angle
81.23
°
β angle
77.04
°
γ angle
73.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Nd2O4
Rb
3.00 · 33.3%
Nd
2.00 · 22.2%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2597
eV/atom
Formation energy
-2.3227
eV/atom
Corrected total energy
-53.1849
eV
Raw total energy
-50.3757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1818
eV
DOS at Fermi level
1.3384
Total magnetisation
0.2078
μB

Additional Information

Prototype ID

A2B3C4_473_spg12

Decomposition

RbNdO2 Rb

Computed at

2023-06-27 20:21:25.307256

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: agm005687971).

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 agm005687971
data_agm005687971
_cell_length_a     3.96220
_cell_length_b     6.97976
_cell_length_c     8.83527
_cell_angle_alpha  81.23114
_cell_angle_beta   77.04263
_cell_angle_gamma  73.51078
_cell_volume       227.29291
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.20495 0.41326 0.17683 1.00000
  Rb3 Rb 0.79505 0.58674 0.82317 1.00000
  Nd1 Nd 0.60851 0.15607 0.62691 1.00000
  Nd2 Nd 0.39149 0.84393 0.37309 1.00000
  O1 O 0.81174 0.02096 0.35557 1.00000
  O2 O 0.18826 0.97904 0.64443 1.00000
  O3 O 0.43242 0.28548 0.84968 1.00000
  O4 O 0.56758 0.71452 0.15032 1.00000
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