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RbBaZr(BO3)2

Alexandria ALEX

Alex-ID: agm010903124 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
RbBaZr(BO3)2
Alex-ID
agm010903124
Elements
5
Sites
11
Space group
R3m (#160)
Crystal system
trigonal
Volume
153.18
ų
Cell a
6.5588
Å
Cell b
6.5588
Å
Cell c
6.5588
Å
α angle
50.17
°
β angle
50.17
°
γ angle
50.17
°

Composition

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

Energy & Stability

Energy above hull
0.1452
eV/atom
Formation energy
-2.9375
eV/atom
Corrected total energy
-86.8554
eV
Raw total energy
-82.6417
eV

Electronic Structure

Indirect band gap
0.1255
eV
Direct band gap
0.5823
eV
DOS at Fermi level
1.0156
Total magnetisation
0.9785
μB

Additional Information

Prototype ID

ABCD2E6_42_spg160

Decomposition

Ba2B2O5 BaZr(BO3)2 RbBO2 BaZrO3 ZrB2

Computed at

2024-03-03 01:36:48.168587

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: agm010903124).

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 agm010903124
data_agm010903124
_cell_length_a     6.55879
_cell_length_b     6.55879
_cell_length_c     6.55879
_cell_angle_alpha  50.16843
_cell_angle_beta   50.16843
_cell_angle_gamma  50.16843
_cell_volume       153.17899
_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 0.78210 0.78210 0.78210 1.00000
  Ba1 Ba 0.21104 0.21104 0.21104 1.00000
  Zr1 Zr 0.00438 0.00438 0.00438 1.00000
  B1 B 0.40490 0.40490 0.40490 1.00000
  B2 B 0.59604 0.59604 0.59604 1.00000
  O1 O 0.26079 0.69389 0.26079 1.00000
  O2 O 0.69389 0.26079 0.26079 1.00000
  O3 O 0.26079 0.26079 0.69389 1.00000
  O4 O 0.73998 0.30566 0.73998 1.00000
  O5 O 0.30566 0.73998 0.73998 1.00000
  O6 O 0.73998 0.73998 0.30566 1.00000
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