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RbBa2Ag

Alexandria ALEX

Alex-ID: agm005777979 · Space group: C2/m (#12)

Basic Information

Formula
RbBa2Ag
Alex-ID
agm005777979
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
494.60
ų
Cell a
4.7815
Å
Cell b
8.7860
Å
Cell c
12.0802
Å
α angle
83.97
°
β angle
101.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa2Ag
Rb
2.00 · 25.0%
Ba
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-0.0651
eV/atom
Corrected total energy
-15.8494
eV
Raw total energy
-15.8494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
7.2632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2552_spg8

Decomposition

Ba3Ag2 Rb Ba

Computed at

2023-07-13 09:09:00.850918

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: agm005777979).

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 agm005777979
data_agm005777979
_cell_length_a     4.78154
_cell_length_b     8.78599
_cell_length_c     12.08021
_cell_angle_alpha  83.97464
_cell_angle_beta   101.41480
_cell_angle_gamma  90.00008
_cell_volume       494.59730
_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 0.49679 0.24513 0.99358 1.00000
  Rb2 Rb 0.50321 0.75487 0.00642 1.00000
  Ba1 Ba 0.17069 0.95224 0.34139 1.00000
  Ba2 Ba 0.32327 0.56570 0.64655 1.00000
  Ba3 Ba 0.67673 0.43430 0.35345 1.00000
  Ba4 Ba 0.82931 0.04776 0.65861 1.00000
  Ag1 Ag 0.25453 0.24596 0.50905 1.00000
  Ag2 Ag 0.74547 0.75404 0.49095 1.00000
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