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RbCd3Ga

Alexandria ALEX

Alex-ID: agm005874076 · Space group: I4mm (#107)

Basic Information

Formula
RbCd3Ga
Alex-ID
agm005874076
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
145.93
ų
Cell a
5.0521
Å
Cell b
5.0521
Å
Cell c
6.7419
Å
α angle
112.00
°
β angle
112.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCd3Ga
Rb
1.00 · 20.0%
Cd
3.00 · 60.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.0451
eV/atom
Corrected total energy
-6.9929
eV
Raw total energy
-6.9929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0811
eV
DOS at Fermi level
2.1743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Rb2Cd3 Rb3Cd16 RbGa3

Computed at

2023-07-03 23:33:39.953227

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: agm005874076).

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 agm005874076
data_agm005874076
_cell_length_a     5.05210
_cell_length_b     5.05210
_cell_length_c     6.74186
_cell_angle_alpha  112.00462
_cell_angle_beta   112.00458
_cell_angle_gamma  90.00000
_cell_volume       145.93394
_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 0.01662 0.01662 0.03325 1.00000
  Cd1 Cd 0.25824 0.75824 0.51647 1.00000
  Cd2 Cd 0.75824 0.25824 0.51647 1.00000
  Cd3 Cd 0.40628 0.40628 0.81256 1.00000
  Ga1 Ga 0.65088 0.65088 0.30176 1.00000
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