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Rb2Cd(AuSe)4

Alexandria ALEX

Alex-ID: agm020182885 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Rb2Cd(AuSe)4
Alex-ID
agm020182885
Elements
4
Sites
22
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
670.81
ų
Cell a
10.4189
Å
Cell b
10.4189
Å
Cell c
10.4189
Å
α angle
139.30
°
β angle
109.55
°
γ angle
84.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cd(AuSe)4
Rb
4.00 · 18.2%
Cd
2.00 · 9.1%
Au
8.00 · 36.4%
Se
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.5575
eV/atom
Corrected total energy
-72.1254
eV
Raw total energy
-72.1254
eV

Electronic Structure

Indirect band gap
1.6847
eV
Direct band gap
1.7357
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_19_spg72

Decomposition

Rb4Au6Se5 RbAu3Se2 CdSe

Computed at

2024-12-23 14:32:41

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: agm020182885).

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 agm020182885
data_agm020182885
_cell_length_a     10.41894
_cell_length_b     10.41894
_cell_length_c     10.41894
_cell_angle_alpha  139.29561
_cell_angle_beta   109.55257
_cell_angle_gamma  84.67782
_cell_volume       670.80583
_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 0.35427 0.80269 0.15696 1.00000
  Rb2 Rb 0.14573 0.30269 0.44842 1.00000
  Rb3 Rb 0.85427 0.69731 0.55158 1.00000
  Rb4 Rb 0.64573 0.19731 0.84304 1.00000
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.64625 0.64625 0.00000 1.00000
  Au2 Au 0.35375 0.35375 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.14625 0.14625 0.00000 1.00000
  Au5 Au 0.85375 0.85375 0.00000 1.00000
  Au6 Au 0.00000 0.00000 0.50000 1.00000
  Au7 Au 0.00000 0.50000 0.00000 1.00000
  Au8 Au 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.74589 0.91648 0.39543 1.00000
  Se2 Se 0.02105 0.41648 0.17060 1.00000
  Se3 Se 0.47895 0.64955 0.39543 1.00000
  Se4 Se 0.25411 0.08352 0.60457 1.00000
  Se5 Se 0.97895 0.58352 0.82940 1.00000
  Se6 Se 0.24589 0.85045 0.82940 1.00000
  Se7 Se 0.75411 0.14955 0.17060 1.00000
  Se8 Se 0.52105 0.35045 0.60457 1.00000
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