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RbCa2Ag

Alexandria ALEX

Alex-ID: agm002810550 · Space group: I-42d (#122)

Basic Information

Formula
RbCa2Ag
Alex-ID
agm002810550
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
531.25
ų
Cell a
8.5974
Å
Cell b
8.5974
Å
Cell c
9.4135
Å
α angle
62.83
°
β angle
62.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCa2Ag
Ca
4.00 · 50.0%
Rb
2.00 · 25.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4714
eV/atom
Formation energy
0.2827
eV/atom
Corrected total energy
-13.3844
eV
Raw total energy
-13.3844
eV

Electronic Structure

Indirect band gap
0.0859
eV
Direct band gap
0.2837
eV
DOS at Fermi level
1.1381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_433_spg141

Decomposition

Ca3Ag Ca5Ag3 Rb

Computed at

2016-11-01 18:23:12

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: agm002810550).

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 agm002810550
data_agm002810550
_cell_length_a     8.59742
_cell_length_b     8.59742
_cell_length_c     9.41350
_cell_angle_alpha  62.82860
_cell_angle_beta   62.82860
_cell_angle_gamma  90.00000
_cell_volume       531.24861
_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
  Ca1 Ca 0.86418 0.12500 0.25000 1.00000
  Ca2 Ca 0.88582 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.13582 0.75000 1.00000
  Ca4 Ca 0.87500 0.11418 0.75000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
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