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Rb4P3

Alexandria ALEX

Alex-ID: agm007948212 · Space group: Cmcm (#63)

Basic Information

Formula
Rb4P3
Alex-ID
agm007948212
Elements
2
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
494.08
ų
Cell a
6.5759
Å
Cell b
6.5759
Å
Cell c
15.6645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4P3
Rb
8.00 · 57.1%
P
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.3309
eV/atom
Corrected total energy
-44.8319
eV
Raw total energy
-44.8319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_2175_spg63

Decomposition

Rb5P4 Rb

Computed at

2024-02-19 21:56:51

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: agm007948212).

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 agm007948212
data_agm007948212
_cell_length_a     6.57586
_cell_length_b     6.57586
_cell_length_c     15.66451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.16259
_cell_volume       494.07903
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.49066 0.50934 0.75000 1.00000
  Rb4 Rb 0.50934 0.49066 0.25000 1.00000
  Rb5 Rb 0.20003 0.79997 0.61389 1.00000
  Rb6 Rb 0.79997 0.20003 0.11389 1.00000
  Rb7 Rb 0.20003 0.79997 0.88611 1.00000
  Rb8 Rb 0.79997 0.20003 0.38611 1.00000
  P1 P 0.79745 0.20255 0.75000 1.00000
  P2 P 0.20255 0.79745 0.25000 1.00000
  P3 P 0.89016 0.10984 0.87058 1.00000
  P4 P 0.10984 0.89016 0.37058 1.00000
  P5 P 0.89016 0.10984 0.62942 1.00000
  P6 P 0.10984 0.89016 0.12942 1.00000
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