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Rb2Ba(AsO3)4

Alexandria ALEX

Alex-ID: agm020035229 · Space group: I-4 (#82)

Basic Information

Formula
Rb2Ba(AsO3)4
Alex-ID
agm020035229
Elements
4
Sites
19
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
369.33
ų
Cell a
8.0132
Å
Cell b
8.0132
Å
Cell c
8.0132
Å
α angle
118.96
°
β angle
118.96
°
γ angle
91.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ba(AsO3)4
Rb
2.00 · 10.5%
Ba
1.00 · 5.3%
As
4.00 · 21.1%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-2.0537
eV/atom
Corrected total energy
-120.9755
eV
Raw total energy
-112.5480
eV

Electronic Structure

Indirect band gap
3.3348
eV
Direct band gap
3.3556
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C4D12_12_spg5

Decomposition

Ba(AsO3)2 RbAsO3

Computed at

2024-09-05 04:45:33.016564

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: agm020035229).

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 agm020035229
data_agm020035229
_cell_length_a     8.01319
_cell_length_b     8.01319
_cell_length_c     8.01319
_cell_angle_alpha  118.96480
_cell_angle_beta   118.96480
_cell_angle_gamma  91.80257
_cell_volume       369.32767
_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 0.67966 0.67966 0.00000 1.00000
  Rb2 Rb 0.32034 0.32034 0.00000 1.00000
  Ba1 Ba 0.25000 0.75000 0.50000 1.00000
  As1 As 0.80633 0.74919 0.61814 1.00000
  As2 As 0.13104 0.18818 0.38186 1.00000
  As3 As 0.81182 0.19367 0.94286 1.00000
  As4 As 0.25081 0.86896 0.05714 1.00000
  O1 O 0.87808 0.02031 0.75413 1.00000
  O2 O 0.26618 0.12395 0.24587 1.00000
  O3 O 0.87605 0.12192 0.14223 1.00000
  O4 O 0.97969 0.73382 0.85777 1.00000
  O5 O 0.85227 0.65748 0.41412 1.00000
  O6 O 0.24336 0.43816 0.58588 1.00000
  O7 O 0.56184 0.14773 0.80521 1.00000
  O8 O 0.34252 0.75664 0.19479 1.00000
  O9 O 0.58142 0.64819 0.55645 1.00000
  O10 O 0.09174 0.02497 0.44355 1.00000
  O11 O 0.97503 0.41858 0.06677 1.00000
  O12 O 0.35181 0.90826 0.93323 1.00000
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