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RbNd2RhO5

Alexandria ALEX

Alex-ID: agm005175704 · Space group: I4/mcm (#140)

Basic Information

Formula
RbNd2RhO5
Alex-ID
agm005175704
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
281.78
ų
Cell a
6.8406
Å
Cell b
6.8406
Å
Cell c
7.7238
Å
α angle
116.28
°
β angle
116.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNd2RhO5
Rb
2.00 · 11.1%
Nd
4.00 · 22.2%
Rh
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
-2.5502
eV/atom
Corrected total energy
-131.2132
eV
Raw total energy
-124.1903
eV

Electronic Structure

Indirect band gap
0.7384
eV
Direct band gap
0.7384
eV
DOS at Fermi level
-0.2128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

RbNdO2 Rb4(RhO2)7 Nd2O3 Rh

Computed at

2023-01-17 15:18:58.022044

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: agm005175704).

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 agm005175704
data_agm005175704
_cell_length_a     6.84058
_cell_length_b     6.84058
_cell_length_c     7.72382
_cell_angle_alpha  116.28420
_cell_angle_beta   116.28420
_cell_angle_gamma  90.00000
_cell_volume       281.77583
_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 0.25000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.17743 0.32257 0.00000 1.00000
  Nd2 Nd 0.67743 0.17743 1.00000 1.00000
  Nd3 Nd 0.32257 0.82257 0.00000 1.00000
  Nd4 Nd 0.82257 0.67743 0.00000 1.00000
  Rh1 Rh 0.25000 0.75000 0.50000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  O1 O 0.99495 0.49495 0.24195 1.00000
  O2 O 0.75300 0.25300 0.75805 1.00000
  O3 O 0.00505 0.50505 0.75805 1.00000
  O4 O 0.25300 0.00505 0.75805 1.00000
  O5 O 0.50505 0.75300 0.75805 1.00000
  O6 O 0.74700 0.99495 0.24195 1.00000
  O7 O 0.49495 0.24700 0.24195 1.00000
  O8 O 0.24700 0.74700 0.24195 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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