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Rb8PAu4

Alexandria ALEX

Alex-ID: agm097922232 · Space group: Pm (#6)

Basic Information

Formula
Rb8PAu4
Alex-ID
agm097922232
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
626.48
ų
Cell a
4.6704
Å
Cell b
11.1669
Å
Cell c
14.9436
Å
α angle
126.50
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8PAu4
Rb
8.00 · 61.5%
P
1.00 · 7.7%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.2112
eV/atom
Corrected total energy
-29.0057
eV
Raw total energy
-29.0057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1150_spg1

Decomposition

Rb2PAu Rb5Au3 Rb

Computed at

2025-06-22 11:50:11

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: agm097922232).

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 agm097922232
data_agm097922232
_cell_length_a     4.67039
_cell_length_b     11.16689
_cell_length_c     14.94362
_cell_angle_alpha  126.50224
_cell_angle_beta   90.00653
_cell_angle_gamma  90.00586
_cell_volume       626.48059
_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 0.19227 0.82544 0.19391 1.00000
  Rb2 Rb 0.19218 0.35632 0.13820 1.00000
  Rb3 Rb 0.19228 0.24907 0.59855 1.00000
  Rb4 Rb 0.19201 0.77182 0.73664 1.00000
  Rb5 Rb 0.69234 0.22428 0.29870 1.00000
  Rb6 Rb 0.69265 0.76621 0.46233 1.00000
  Rb7 Rb 0.69232 0.65218 0.91191 1.00000
  Rb8 Rb 0.69218 0.17193 0.84856 1.00000
  P1 P 0.69226 0.01747 0.00360 1.00000
  Au1 Au 0.19216 0.98641 0.03199 1.00000
  Au2 Au 0.19242 0.45539 0.95008 1.00000
  Au3 Au 0.19262 0.50912 0.42926 1.00000
  Au4 Au 0.69231 0.01436 0.39626 1.00000
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