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Rb4AgP2

Alexandria ALEX

Alex-ID: agm006036637 · Space group: R-3m (#166)

Basic Information

Formula
Rb4AgP2
Alex-ID
agm006036637
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
280.88
ų
Cell a
5.8831
Å
Cell b
5.8831
Å
Cell c
9.9673
Å
α angle
72.84
°
β angle
72.84
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4AgP2
Rb
4.00 · 57.1%
Ag
1.00 · 14.3%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.2128
eV/atom
Corrected total energy
-19.0308
eV
Raw total energy
-19.0308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0202
Total magnetisation
1.0627
μB

Additional Information

Prototype ID

AB2C4_152_spg166

Decomposition

Rb5P4 Rb2AgP Rb

Computed at

2023-10-14 13:42:13

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: agm006036637).

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 agm006036637
data_agm006036637
_cell_length_a     5.88310
_cell_length_b     5.88310
_cell_length_c     9.96734
_cell_angle_alpha  72.83534
_cell_angle_beta   72.83534
_cell_angle_gamma  60.00003
_cell_volume       280.87753
_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 0.38200 0.38200 0.85400 1.00000
  Rb2 Rb 0.20772 0.20772 0.37683 1.00000
  Rb3 Rb 0.79228 0.79228 0.62317 1.00000
  Rb4 Rb 0.61800 0.61800 0.14600 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  P1 P 0.08485 0.08485 0.74545 1.00000
  P2 P 0.91515 0.91515 0.25455 1.00000
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