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HEAS Data Platform · Materials Science Database

Rb12P3Au5

Alexandria ALEX

Alex-ID: agm001820643 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Rb12P3Au5
Alex-ID
agm001820643
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
4,065.55
ų
Cell a
17.4146
Å
Cell b
17.4146
Å
Cell c
17.4146
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12P3Au5
P
12.00 · 15.0%
Au
20.00 · 25.0%
Rb
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2355
eV/atom
Formation energy
-0.0981
eV/atom
Corrected total energy
-184.7599
eV
Raw total energy
-184.7599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
59.2023
Total magnetisation
8.3648
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Rb2PAu Rb5Au3 Rb

Computed at

2021-07-24 22:17:57.592154

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: agm001820643).

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 agm001820643
data_agm001820643
_cell_length_a     17.41461
_cell_length_b     17.41461
_cell_length_c     17.41461
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       4065.54794
_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
  P1 P 0.75000 0.37500 0.12500 1.00000
  P2 P 0.87500 0.75000 0.12500 1.00000
  P3 P 0.37500 0.75000 0.62500 1.00000
  P4 P 0.25000 0.12500 0.37500 1.00000
  P5 P 0.87500 0.12500 0.25000 1.00000
  P6 P 0.37500 0.62500 0.25000 1.00000
  P7 P 0.62500 0.37500 0.75000 1.00000
  P8 P 0.12500 0.87500 0.75000 1.00000
  P9 P 0.75000 0.87500 0.62500 1.00000
  P10 P 0.62500 0.25000 0.37500 1.00000
  P11 P 0.12500 0.25000 0.87500 1.00000
  P12 P 0.25000 0.62500 0.87500 1.00000
  Au1 Au 0.12500 0.37500 0.25000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.37500 0.25000 0.12500 1.00000
  Au5 Au 0.50000 0.00000 0.50000 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000
  Au7 Au 0.12500 0.75000 0.37500 1.00000
  Au8 Au 0.75000 0.12500 0.87500 1.00000
  Au9 Au 0.75000 0.62500 0.37500 1.00000
  Au10 Au 0.37500 0.12500 0.75000 1.00000
  Au11 Au 0.62500 0.87500 0.25000 1.00000
  Au12 Au 0.50000 0.50000 0.50000 1.00000
  Au13 Au 0.50000 0.00000 0.00000 1.00000
  Au14 Au 0.00000 0.00000 0.50000 1.00000
  Au15 Au 0.25000 0.37500 0.62500 1.00000
  Au16 Au 0.25000 0.87500 0.12500 1.00000
  Au17 Au 0.00000 0.50000 0.50000 1.00000
  Au18 Au 0.87500 0.25000 0.62500 1.00000
  Au19 Au 0.62500 0.75000 0.87500 1.00000
  Au20 Au 0.87500 0.62500 0.75000 1.00000
  Rb1 Rb 0.72975 0.14041 0.05952 1.00000
  Rb2 Rb 0.32977 0.55952 0.41911 1.00000
  Rb3 Rb 0.94048 0.35959 0.27025 1.00000
  Rb4 Rb 0.55952 0.22975 0.14041 1.00000
  Rb5 Rb 0.58934 0.72975 0.67023 1.00000
  Rb6 Rb 0.94048 0.58089 0.17023 1.00000
  Rb7 Rb 0.32977 0.77025 0.41066 1.00000
  Rb8 Rb 0.08089 0.91066 0.14041 1.00000
  Rb9 Rb 0.58089 0.94048 0.67023 1.00000
  Rb10 Rb 0.72975 0.58934 0.17023 1.00000
  Rb11 Rb 0.77025 0.44048 0.35959 1.00000
  Rb12 Rb 0.82977 0.91911 0.05952 1.00000
  Rb13 Rb 0.14041 0.72975 0.55952 1.00000
  Rb14 Rb 0.35959 0.41911 0.08934 1.00000
  Rb15 Rb 0.08934 0.91911 0.35959 1.00000
  Rb16 Rb 0.41066 0.14041 0.58089 1.00000
  Rb17 Rb 0.08934 0.17023 0.22975 1.00000
  Rb18 Rb 0.44048 0.67023 0.08089 1.00000
  Rb19 Rb 0.82977 0.91066 0.27025 1.00000
  Rb20 Rb 0.14041 0.41066 0.08089 1.00000
  Rb21 Rb 0.35959 0.94048 0.77025 1.00000
  Rb22 Rb 0.58089 0.64041 0.41066 1.00000
  Rb23 Rb 0.91911 0.82977 0.55952 1.00000
  Rb24 Rb 0.77025 0.32977 0.91066 1.00000
  Rb25 Rb 0.41911 0.35959 0.58934 1.00000
  Rb26 Rb 0.08089 0.17023 0.44048 1.00000
  Rb27 Rb 0.22975 0.67023 0.08934 1.00000
  Rb28 Rb 0.17023 0.08934 0.72975 1.00000
  Rb29 Rb 0.64041 0.05952 0.22975 1.00000
  Rb30 Rb 0.85959 0.58934 0.91911 1.00000
  Rb31 Rb 0.55952 0.32977 0.91911 1.00000
  Rb32 Rb 0.58934 0.85959 0.41911 1.00000
  Rb33 Rb 0.91066 0.82977 0.77025 1.00000
  Rb34 Rb 0.91066 0.08089 0.64041 1.00000
  Rb35 Rb 0.85959 0.27025 0.44048 1.00000
  Rb36 Rb 0.17023 0.08089 0.94048 1.00000
  Rb37 Rb 0.64041 0.58089 0.91066 1.00000
  Rb38 Rb 0.41911 0.05952 0.32977 1.00000
  Rb39 Rb 0.27025 0.41066 0.82977 1.00000
  Rb40 Rb 0.22975 0.55952 0.64041 1.00000
  Rb41 Rb 0.91911 0.08934 0.85959 1.00000
  Rb42 Rb 0.67023 0.22975 0.58934 1.00000
  Rb43 Rb 0.44048 0.77025 0.85959 1.00000
  Rb44 Rb 0.05952 0.41911 0.82977 1.00000
  Rb45 Rb 0.41066 0.27025 0.32977 1.00000
  Rb46 Rb 0.05952 0.64041 0.72975 1.00000
  Rb47 Rb 0.67023 0.44048 0.58089 1.00000
  Rb48 Rb 0.27025 0.85959 0.94048 1.00000
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