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Rb5P4

Alexandria ALEX

Alex-ID: agm002232658 · Space group: C2/m (#12)

Basic Information

Formula
Rb5P4
Alex-ID
agm002232658
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.88
ų
Cell a
5.3486
Å
Cell b
6.5771
Å
Cell c
9.9926
Å
α angle
74.05
°
β angle
74.48
°
γ angle
66.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5P4
P
4.00 · 44.4%
Rb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3492
eV/atom
Corrected total energy
-29.6204
eV
Raw total energy
-29.6204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_25_spg12

Decomposition

Rb5P4

Computed at

2018-07-08 16:45:46

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: agm002232658).

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 agm002232658
data_agm002232658
_cell_length_a     5.34861
_cell_length_b     6.57715
_cell_length_c     9.99260
_cell_angle_alpha  74.04518
_cell_angle_beta   74.47840
_cell_angle_gamma  66.00686
_cell_volume       303.88315
_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 0.45763 0.29364 0.79115 1.00000
  P2 P 0.54237 0.70636 0.20885 1.00000
  P3 P 0.41584 0.56574 0.60257 1.00000
  P4 P 0.58416 0.43426 0.39743 1.00000
  Rb1 Rb 0.11521 0.17776 0.59184 1.00000
  Rb2 Rb 0.88479 0.82224 0.40816 1.00000
  Rb3 Rb 0.75441 0.66322 0.82799 1.00000
  Rb4 Rb 0.24559 0.33678 0.17201 1.00000
  Rb5 Rb 0.00000 0.00000 0.00000 1.00000
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