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RbBa3P

Alexandria ALEX

Alex-ID: agm005844599 · Space group: R-3 (#148)

Basic Information

Formula
RbBa3P
Alex-ID
agm005844599
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
662.53
ų
Cell a
7.9676
Å
Cell b
7.9676
Å
Cell c
12.8990
Å
α angle
72.01
°
β angle
72.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa3P
Rb
2.00 · 20.0%
Ba
6.00 · 60.0%
P
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-0.3972
eV/atom
Corrected total energy
-28.2636
eV
Raw total energy
-28.2636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
12.1923
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

ABC3_1163_spg148

Decomposition

Ba2P Rb Ba

Computed at

2023-07-05 11:14:21.961223

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: agm005844599).

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 agm005844599
data_agm005844599
_cell_length_a     7.96764
_cell_length_b     7.96764
_cell_length_c     12.89898
_cell_angle_alpha  72.01021
_cell_angle_beta   72.01020
_cell_angle_gamma  60.00000
_cell_volume       662.53260
_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 0.33515 0.33515 0.99454 1.00000
  Rb2 Rb 0.66482 0.66482 0.00553 1.00000
  Ba1 Ba 0.10405 0.45184 0.64974 1.00000
  Ba2 Ba 0.79436 0.10405 0.64974 1.00000
  Ba3 Ba 0.54815 0.20563 0.35028 1.00000
  Ba4 Ba 0.20563 0.89594 0.35028 1.00000
  Ba5 Ba 0.89594 0.54815 0.35028 1.00000
  Ba6 Ba 0.45184 0.79436 0.64974 1.00000
  P1 P 0.16603 0.16603 0.50191 1.00000
  P2 P 0.83396 0.83396 0.49812 1.00000
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