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Rb2Zn3Au2

Alexandria ALEX

Alex-ID: agm005555656 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Zn3Au2
Alex-ID
agm005555656
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.44
ų
Cell a
4.5025
Å
Cell b
6.8824
Å
Cell c
7.2096
Å
α angle
70.16
°
β angle
71.80
°
γ angle
70.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Zn3Au2
Rb
2.00 · 28.6%
Zn
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.1984
eV/atom
Corrected total energy
-13.7130
eV
Raw total energy
-13.7130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1043
eV
DOS at Fermi level
2.6597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_95_spg12

Decomposition

RbZn2Au RbAu

Computed at

2023-06-10 02:23:23.831231

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: agm005555656).

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 agm005555656
data_agm005555656
_cell_length_a     4.50253
_cell_length_b     6.88244
_cell_length_c     7.20963
_cell_angle_alpha  70.16430
_cell_angle_beta   71.80459
_cell_angle_gamma  70.90701
_cell_volume       193.44104
_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 0.13634 0.49108 0.23625 1.00000
  Rb2 Rb 0.86366 0.50892 0.76375 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.32209 0.93949 0.41633 1.00000
  Zn3 Zn 0.67791 0.06051 0.58367 1.00000
  Au1 Au 0.11794 0.96797 0.79615 1.00000
  Au2 Au 0.88206 0.03203 0.20385 1.00000
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