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RbMnH6Au

Alexandria ALEX

Alex-ID: agm007665108 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbMnH6Au
Alex-ID
agm007665108
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
113.71
ų
Cell a
4.6951
Å
Cell b
4.9547
Å
Cell c
5.5635
Å
α angle
88.67
°
β angle
89.19
°
γ angle
61.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnH6Au
Rb
1.00 · 11.1%
Mn
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-0.0472
eV/atom
Corrected total energy
-33.2779
eV
Raw total energy
-33.2779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2361
eV
DOS at Fermi level
0.4660
Total magnetisation
2.9399
μB

Additional Information

Prototype ID

ABCD6_613_spg1

Decomposition

RbH4Au RbH6Au Mn4H3

Computed at

2024-02-09 00:08:53

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: agm007665108).

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 agm007665108
data_agm007665108
_cell_length_a     4.69512
_cell_length_b     4.95472
_cell_length_c     5.56349
_cell_angle_alpha  88.67404
_cell_angle_beta   89.19121
_cell_angle_gamma  61.50576
_cell_volume       113.71449
_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 0.02992 0.99212 0.98885 1.00000
  Mn1 Mn 0.69394 0.64360 0.50741 1.00000
  H1 H 0.98305 0.51094 0.29612 1.00000
  H2 H 0.77777 0.93950 0.47221 1.00000
  H3 H 0.53604 0.52316 0.28961 1.00000
  H4 H 0.80998 0.60830 0.78589 1.00000
  H5 H 0.48783 0.51841 0.68185 1.00000
  H6 H 0.30162 0.97801 0.51286 1.00000
  Au1 Au 0.38008 0.28592 0.46512 1.00000
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