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Rb4Ba2SiP4

Alexandria ALEX

Alex-ID: agm020190609 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
Rb4Ba2SiP4
Alex-ID
agm020190609
Elements
4
Sites
66
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
2,231.92
ų
Cell a
18.0208
Å
Cell b
18.0208
Å
Cell c
7.9360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Ba2SiP4
Rb
24.00 · 36.4%
Ba
12.00 · 18.2%
Si
6.00 · 9.1%
P
24.00 · 36.4%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.5787
eV/atom
Corrected total energy
-246.8645
eV
Raw total energy
-246.8645
eV

Electronic Structure

Indirect band gap
0.3693
eV
Direct band gap
0.3693
eV
DOS at Fermi level
-1.6056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_12_spg185

Decomposition

Rb5SiP3 Ba4SiP4 Rb BaP

Computed at

2024-10-16 04:08:56.136912

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: agm020190609).

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 agm020190609
data_agm020190609
_cell_length_a     18.02077
_cell_length_b     18.02077
_cell_length_c     7.93598
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       2231.91573
_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 0.52600 0.33965 0.19103 1.00000
  Rb2 Rb 0.47400 0.66035 0.69103 1.00000
  Rb3 Rb 0.87203 0.87203 0.70937 1.00000
  Rb4 Rb 0.18635 0.66035 0.19103 1.00000
  Rb5 Rb 0.18635 0.52600 0.69103 1.00000
  Rb6 Rb 0.00000 0.12797 0.70937 1.00000
  Rb7 Rb 0.33965 0.81365 0.69103 1.00000
  Rb8 Rb 0.33965 0.52600 0.19103 1.00000
  Rb9 Rb 0.87203 0.00000 0.20937 1.00000
  Rb10 Rb 0.00000 0.87203 0.20937 1.00000
  Rb11 Rb 0.52514 0.52514 0.38348 1.00000
  Rb12 Rb 0.47400 0.81365 0.19103 1.00000
  Rb13 Rb 0.12797 0.12797 0.20937 1.00000
  Rb14 Rb 0.00000 0.47486 0.38348 1.00000
  Rb15 Rb 0.47486 0.47486 0.88348 1.00000
  Rb16 Rb 0.00000 0.52514 0.88348 1.00000
  Rb17 Rb 0.47486 0.00000 0.38348 1.00000
  Rb18 Rb 0.81365 0.33965 0.69103 1.00000
  Rb19 Rb 0.81365 0.47400 0.19103 1.00000
  Rb20 Rb 0.12797 0.00000 0.70937 1.00000
  Rb21 Rb 0.52600 0.18635 0.69103 1.00000
  Rb22 Rb 0.52514 0.00000 0.88348 1.00000
  Rb23 Rb 0.66035 0.18635 0.19103 1.00000
  Rb24 Rb 0.66035 0.47400 0.69103 1.00000
  Ba1 Ba 0.32964 0.19143 0.88447 1.00000
  Ba2 Ba 0.19143 0.86179 0.38447 1.00000
  Ba3 Ba 0.67036 0.86179 0.88447 1.00000
  Ba4 Ba 0.32964 0.13821 0.38447 1.00000
  Ba5 Ba 0.13821 0.32964 0.38447 1.00000
  Ba6 Ba 0.80857 0.67036 0.38447 1.00000
  Ba7 Ba 0.13821 0.80857 0.88447 1.00000
  Ba8 Ba 0.86179 0.19143 0.38447 1.00000
  Ba9 Ba 0.86179 0.67036 0.88447 1.00000
  Ba10 Ba 0.67036 0.80857 0.38447 1.00000
  Ba11 Ba 0.80857 0.13821 0.88447 1.00000
  Ba12 Ba 0.19143 0.32964 0.88447 1.00000
  Si1 Si 0.32739 0.32739 0.49585 1.00000
  Si2 Si 0.67261 0.00000 0.49585 1.00000
  Si3 Si 0.32739 0.00000 0.99585 1.00000
  Si4 Si 0.67261 0.67261 0.99585 1.00000
  Si5 Si 0.00000 0.32739 0.99585 1.00000
  Si6 Si 0.00000 0.67261 0.49585 1.00000
  P1 P 0.79521 0.79521 0.09702 1.00000
  P2 P 0.00000 0.68309 0.19898 1.00000
  P3 P 0.55203 0.87431 0.58701 1.00000
  P4 P 0.00000 0.20479 0.09702 1.00000
  P5 P 0.12569 0.67772 0.58701 1.00000
  P6 P 0.32228 0.44797 0.58701 1.00000
  P7 P 0.31691 0.31691 0.19898 1.00000
  P8 P 0.20479 0.20479 0.59702 1.00000
  P9 P 0.31691 0.00000 0.69898 1.00000
  P10 P 0.87431 0.55203 0.58701 1.00000
  P11 P 0.67772 0.12569 0.58701 1.00000
  P12 P 0.55203 0.67772 0.08701 1.00000
  P13 P 0.87431 0.32228 0.08701 1.00000
  P14 P 0.44797 0.12569 0.08701 1.00000
  P15 P 0.00000 0.79521 0.59702 1.00000
  P16 P 0.20479 0.00000 0.09702 1.00000
  P17 P 0.00000 0.31691 0.69898 1.00000
  P18 P 0.79521 0.00000 0.59702 1.00000
  P19 P 0.32228 0.87431 0.08701 1.00000
  P20 P 0.67772 0.55203 0.08701 1.00000
  P21 P 0.68309 0.00000 0.19898 1.00000
  P22 P 0.44797 0.32228 0.58701 1.00000
  P23 P 0.68309 0.68309 0.69898 1.00000
  P24 P 0.12569 0.44797 0.08701 1.00000
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