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Rb6MgAu2

Alexandria ALEX

Alex-ID: agm097538176 · Space group: P1 (#1)

Basic Information

Formula
Rb6MgAu2
Alex-ID
agm097538176
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
530.22
ų
Cell a
6.8729
Å
Cell b
6.9708
Å
Cell c
11.2626
Å
α angle
96.30
°
β angle
91.10
°
γ angle
81.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6MgAu2
Rb
6.00 · 66.7%
Mg
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1693
eV/atom
Formation energy
-0.0369
eV/atom
Corrected total energy
-14.2870
eV
Raw total energy
-14.2870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
5.2432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6245_spg25

Decomposition

Rb5Au3 MgAu Rb

Computed at

2025-04-07 02:43:10

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: agm097538176).

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 agm097538176
data_agm097538176
_cell_length_a     6.87290
_cell_length_b     6.97081
_cell_length_c     11.26258
_cell_angle_alpha  96.29606
_cell_angle_beta   91.09894
_cell_angle_gamma  81.34003
_cell_volume       530.21601
_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 0.49431 0.30784 0.88891 1.00000
  Rb2 Rb 0.85661 0.48463 0.57104 1.00000
  Rb3 Rb 0.70487 0.91394 0.32191 1.00000
  Rb4 Rb 0.28562 0.97469 0.58533 1.00000
  Rb5 Rb 0.00407 0.30657 0.14593 1.00000
  Rb6 Rb 0.97155 0.77735 0.89976 1.00000
  Mg1 Mg 0.39989 0.46355 0.35739 1.00000
  Au1 Au 0.99532 0.25346 0.82796 1.00000
  Au2 Au 0.78777 0.01796 0.65177 1.00000
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