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Rb2Nd(BO3)2

Alexandria ALEX

Alex-ID: agm004570352 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Nd(BO3)2
Alex-ID
agm004570352
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.85
ų
Cell a
5.6609
Å
Cell b
5.6614
Å
Cell c
7.3219
Å
α angle
112.74
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Nd(BO3)2
Rb
2.00 · 18.2%
Nd
1.00 · 9.1%
B
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-2.7839
eV/atom
Corrected total energy
-80.4350
eV
Raw total energy
-76.2212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0897
eV
DOS at Fermi level
4.3059
Total magnetisation
1.0216
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Rb3Nd3(BO3)4 Rb3Nd2(BO3)3 RbO4 RbBO2

Computed at

2022-06-25 15:49:10.975453

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: agm004570352).

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 agm004570352
data_agm004570352
_cell_length_a     5.66091
_cell_length_b     5.66143
_cell_length_c     7.32191
_cell_angle_alpha  112.74393
_cell_angle_beta   90.00049
_cell_angle_gamma  119.99710
_cell_volume       181.85242
_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 0.70729 0.41458 0.12217 1.00000
  Rb2 Rb 0.29271 0.58542 0.87783 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  B1 B 0.90674 0.81347 0.71977 1.00000
  B2 B 0.09326 0.18653 0.28023 1.00000
  O1 O 0.76586 0.53171 0.71987 1.00000
  O2 O 0.23400 0.04519 0.27960 1.00000
  O3 O 0.18881 0.95481 0.72040 1.00000
  O4 O 0.76600 0.95481 0.72040 1.00000
  O5 O 0.81119 0.04519 0.27960 1.00000
  O6 O 0.23414 0.46829 0.28013 1.00000
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