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Rb2InCoAu2

Alexandria ALEX

Alex-ID: agm012634435 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Rb2InCoAu2
Alex-ID
agm012634435
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
353.09
ų
Cell a
8.6508
Å
Cell b
8.6508
Å
Cell c
8.6508
Å
α angle
141.50
°
β angle
116.16
°
γ angle
77.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2InCoAu2
Rb
4.00 · 33.3%
In
2.00 · 16.7%
Co
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3166
eV/atom
Formation energy
0.0759
eV/atom
Corrected total energy
-35.8563
eV
Raw total energy
-35.8563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
9.0748
Total magnetisation
3.3111
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

Rb3In2Au3 Co RbAu

Computed at

2024-06-03 23:17:06.144014

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: agm012634435).

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 agm012634435
data_agm012634435
_cell_length_a     8.65079
_cell_length_b     8.65079
_cell_length_c     8.65079
_cell_angle_alpha  141.49606
_cell_angle_beta   116.16344
_cell_angle_gamma  77.08540
_cell_volume       353.08544
_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 0.34773 0.20176 0.14597 1.00000
  Rb2 Rb 0.05578 0.70176 0.35403 1.00000
  Rb3 Rb 0.94422 0.29824 0.64597 1.00000
  Rb4 Rb 0.65227 0.79824 0.85403 1.00000
  In1 In 0.50000 0.75000 0.25000 1.00000
  In2 In 0.50000 0.25000 0.75000 1.00000
  Co1 Co 0.00000 0.25000 0.25000 1.00000
  Co2 Co 0.00000 0.75000 0.75000 1.00000
  Au1 Au 0.18619 0.95569 0.23049 1.00000
  Au2 Au 0.81381 0.04431 0.76951 1.00000
  Au3 Au 0.27480 0.54431 0.73049 1.00000
  Au4 Au 0.72520 0.45569 0.26951 1.00000
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