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CsRb7(HgAu)2

Alexandria ALEX

Alex-ID: agm004589006 · Space group: Imm2 (#44)

Basic Information

Formula
CsRb7(HgAu)2
Alex-ID
agm004589006
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
754.31
ų
Cell a
7.0708
Å
Cell b
7.0771
Å
Cell c
15.8857
Å
α angle
102.93
°
β angle
102.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb7(HgAu)2
Cs
1.00 · 8.3%
Rb
7.00 · 58.3%
Hg
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-0.1163
eV/atom
Corrected total energy
-16.3015
eV
Raw total energy
-16.3015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
10.5349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Rb3Hg Cs2Rb3Au4 Cs5Au4 Rb2HgAu

Computed at

2022-06-27 11:39:53.320369

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: agm004589006).

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 agm004589006
data_agm004589006
_cell_length_a     7.07083
_cell_length_b     7.07705
_cell_length_c     15.88566
_cell_angle_alpha  102.92783
_cell_angle_beta   102.85907
_cell_angle_gamma  90.00000
_cell_volume       754.31031
_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
  Cs1 Cs 0.99999 0.01231 0.99997 1.00000
  Rb1 Rb 0.37470 0.87309 0.74940 1.00000
  Rb2 Rb 0.73038 0.72550 0.46076 1.00000
  Rb3 Rb 0.12635 0.63052 0.25269 1.00000
  Rb4 Rb 0.62531 0.12407 0.25062 1.00000
  Rb5 Rb 0.26960 0.26378 0.53920 1.00000
  Rb6 Rb 0.87367 0.37758 0.74734 1.00000
  Rb7 Rb 0.49999 0.50831 0.99997 1.00000
  Hg1 Hg 0.25070 0.74428 0.50139 1.00000
  Hg2 Hg 0.74936 0.24431 0.49871 1.00000
  Au1 Au 0.38578 0.38367 0.77156 1.00000
  Au2 Au 0.61419 0.61226 0.22838 1.00000
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