Navigation

HEAS Data Platform · Materials Science Database

RbPa(BO4)2

Alexandria ALEX

Alex-ID: agm004884548 · Space group: P-3m1 (#164)

Basic Information

Formula
RbPa(BO4)2
Alex-ID
agm004884548
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
205.83
ų
Cell a
5.4222
Å
Cell b
5.4222
Å
Cell c
8.0909
Å
α angle
89.62
°
β angle
89.62
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPa(BO4)2
Rb
1.00 · 8.3%
Pa
1.00 · 8.3%
B
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3392
eV/atom
Formation energy
-2.4606
eV/atom
Corrected total energy
-93.0143
eV
Raw total energy
-87.3960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
3.4145
Total magnetisation
4.0190
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

RbPa(BO3)2 RbO4 Rb5B19O31 PaBO4

Computed at

2022-08-10 07:44:21.040254

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: agm004884548).

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 agm004884548
data_agm004884548
_cell_length_a     5.42216
_cell_length_b     5.42216
_cell_length_c     8.09088
_cell_angle_alpha  89.62020
_cell_angle_beta   89.62020
_cell_angle_gamma  59.92025
_cell_volume       205.83054
_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 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  B1 B 0.66508 0.66508 0.21052 1.00000
  B2 B 0.33492 0.33492 0.78948 1.00000
  O1 O 0.63161 0.18635 0.84078 1.00000
  O2 O 0.81357 0.81357 0.15855 1.00000
  O3 O 0.66586 0.66586 0.38989 1.00000
  O4 O 0.33414 0.33414 0.61011 1.00000
  O5 O 0.18643 0.18643 0.84145 1.00000
  O6 O 0.18635 0.63161 0.84078 1.00000
  O7 O 0.81365 0.36839 0.15922 1.00000
  O8 O 0.36839 0.81365 0.15922 1.00000
Get direct link