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Rb2Mn2Au15

Alexandria ALEX

Alex-ID: agm008639632 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Mn2Au15
Alex-ID
agm008639632
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
397.88
ų
Cell a
7.4125
Å
Cell b
7.4125
Å
Cell c
7.4125
Å
α angle
82.59
°
β angle
82.59
°
γ angle
82.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mn2Au15
Rb
2.00 · 10.5%
Mn
2.00 · 10.5%
Au
15.00 · 78.9%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-0.0360
eV/atom
Corrected total energy
-70.1188
eV
Raw total energy
-70.1188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
6.4090
Total magnetisation
9.3485
μB

Additional Information

Prototype ID

A2B2C15_9_spg166

Decomposition

MnAu4 RbAu5 MnAu2

Computed at

2024-07-10 14:38:29.559363

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: agm008639632).

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 agm008639632
data_agm008639632
_cell_length_a     7.41245
_cell_length_b     7.41245
_cell_length_c     7.41245
_cell_angle_alpha  82.59167
_cell_angle_beta   82.59167
_cell_angle_gamma  82.59167
_cell_volume       397.88152
_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 0.34893 0.34893 0.34893 1.00000
  Rb2 Rb 0.65107 0.65107 0.65107 1.00000
  Mn1 Mn 0.09374 0.09374 0.09374 1.00000
  Mn2 Mn 0.90626 0.90626 0.90626 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.70803 0.29197 1.00000
  Au5 Au 0.70803 0.29197 0.00000 1.00000
  Au6 Au 0.29197 0.00000 0.70803 1.00000
  Au7 Au 0.29197 0.70803 0.00000 1.00000
  Au8 Au 0.70803 0.00000 0.29197 1.00000
  Au9 Au 0.00000 0.29197 0.70803 1.00000
  Au10 Au 0.14420 0.65567 0.65567 1.00000
  Au11 Au 0.65567 0.65567 0.14420 1.00000
  Au12 Au 0.65567 0.14420 0.65567 1.00000
  Au13 Au 0.85580 0.34433 0.34433 1.00000
  Au14 Au 0.34433 0.34433 0.85580 1.00000
  Au15 Au 0.34433 0.85580 0.34433 1.00000
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