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RbBa(AsO3)2

Alexandria ALEX

Alex-ID: agm004945271 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbBa(AsO3)2
Alex-ID
agm004945271
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
388.04
ų
Cell a
7.9785
Å
Cell b
7.9785
Å
Cell c
6.2595
Å
α angle
99.14
°
β angle
99.14
°
γ angle
90.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa(AsO3)2
Rb
2.00 · 10.0%
Ba
2.00 · 10.0%
As
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1476
eV/atom
Formation energy
-2.1017
eV/atom
Corrected total energy
-125.9115
eV
Raw total energy
-117.4840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_486_spg15

Decomposition

Rb2BaAs2O7 Ba2As2O7 As2O3

Computed at

2022-07-29 07:17:05.233880

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: agm004945271).

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 agm004945271
data_agm004945271
_cell_length_a     7.97853
_cell_length_b     7.97853
_cell_length_c     6.25950
_cell_angle_alpha  99.14054
_cell_angle_beta   99.14054
_cell_angle_gamma  90.96617
_cell_volume       388.04259
_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 0.17635 0.82365 0.25000 1.00000
  Rb2 Rb 0.82365 0.17635 0.75000 1.00000
  Ba1 Ba 0.61933 0.38067 0.25000 1.00000
  Ba2 Ba 0.38067 0.61933 0.75000 1.00000
  As1 As 0.29332 0.13888 0.76634 1.00000
  As2 As 0.86112 0.70668 0.73366 1.00000
  As3 As 0.70668 0.86112 0.23366 1.00000
  As4 As 0.13888 0.29332 0.26634 1.00000
  O1 O 0.94094 0.36729 0.20473 1.00000
  O2 O 0.63271 0.05906 0.29527 1.00000
  O3 O 0.05906 0.63271 0.79527 1.00000
  O4 O 0.36729 0.94094 0.70473 1.00000
  O5 O 0.18012 0.14723 0.01740 1.00000
  O6 O 0.85277 0.81988 0.48260 1.00000
  O7 O 0.81988 0.85277 0.98260 1.00000
  O8 O 0.14723 0.18012 0.51740 1.00000
  O9 O 0.29544 0.45304 0.33261 1.00000
  O10 O 0.54696 0.70456 0.16739 1.00000
  O11 O 0.70456 0.54696 0.66739 1.00000
  O12 O 0.45304 0.29544 0.83261 1.00000
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