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Ba6PrNd(BO3)6

Alexandria ALEX

Alex-ID: agm010835637 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ba6PrNd(BO3)6
Alex-ID
agm010835637
Elements
5
Sites
32
Space group
R-3 (#148)
Crystal system
trigonal
Volume
497.29
ų
Cell a
8.3169
Å
Cell b
8.3169
Å
Cell c
8.3169
Å
α angle
105.51
°
β angle
105.51
°
γ angle
105.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6PrNd(BO3)6
Ba
6.00 · 18.8%
Pr
1.00 · 3.1%
Nd
1.00 · 3.1%
B
6.00 · 18.8%
O
18.00 · 56.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2630
eV/atom
Corrected total energy
-254.8220
eV
Raw total energy
-242.1807
eV

Electronic Structure

Indirect band gap
4.3419
eV
Direct band gap
4.3419
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6D6E18_2_spg148

Decomposition

Ba6PrNd(BO3)6

Computed at

2024-08-25 00:09:22.238220

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: agm010835637).

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 agm010835637
data_agm010835637
_cell_length_a     8.31688
_cell_length_b     8.31688
_cell_length_c     8.31688
_cell_angle_alpha  105.50975
_cell_angle_beta   105.50975
_cell_angle_gamma  105.50975
_cell_volume       497.29379
_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
  Ba1 Ba 0.15292 0.26668 0.64649 1.00000
  Ba2 Ba 0.26668 0.64649 0.15292 1.00000
  Ba3 Ba 0.64649 0.15292 0.26668 1.00000
  Ba4 Ba 0.84708 0.73332 0.35351 1.00000
  Ba5 Ba 0.73332 0.35351 0.84708 1.00000
  Ba6 Ba 0.35351 0.84708 0.73332 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  B1 B 0.70762 0.95986 0.61742 1.00000
  B2 B 0.95986 0.61742 0.70762 1.00000
  B3 B 0.61742 0.70762 0.95986 1.00000
  B4 B 0.04014 0.38258 0.29238 1.00000
  B5 B 0.38258 0.29238 0.04014 1.00000
  B6 B 0.29238 0.04014 0.38258 1.00000
  O1 O 0.79496 0.50433 0.57028 1.00000
  O2 O 0.50433 0.57028 0.79496 1.00000
  O3 O 0.26341 0.98150 0.19927 1.00000
  O4 O 0.19927 0.26341 0.98150 1.00000
  O5 O 0.98150 0.19927 0.26341 1.00000
  O6 O 0.01850 0.80073 0.73659 1.00000
  O7 O 0.73659 0.01850 0.80073 1.00000
  O8 O 0.80073 0.73659 0.01850 1.00000
  O9 O 0.19095 0.93908 0.45248 1.00000
  O10 O 0.45248 0.19095 0.93908 1.00000
  O11 O 0.93908 0.45248 0.19095 1.00000
  O12 O 0.80905 0.06092 0.54752 1.00000
  O13 O 0.54752 0.80905 0.06092 1.00000
  O14 O 0.06092 0.54752 0.80905 1.00000
  O15 O 0.42972 0.20504 0.49567 1.00000
  O16 O 0.49567 0.42972 0.20504 1.00000
  O17 O 0.20504 0.49567 0.42972 1.00000
  O18 O 0.57028 0.79496 0.50433 1.00000
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