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RbAlP

Alexandria ALEX

Alex-ID: agm003201225 · Space group: C2/m (#12)

Basic Information

Formula
RbAlP
Alex-ID
agm003201225
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.52
ų
Cell a
7.7925
Å
Cell b
3.9886
Å
Cell c
5.7360
Å
α angle
69.65
°
β angle
76.55
°
γ angle
75.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAlP
P
2.00 · 33.3%
Al
2.00 · 33.3%
Rb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.4398
eV/atom
Corrected total energy
-22.8845
eV
Raw total energy
-22.8845
eV

Electronic Structure

Indirect band gap
0.7384
eV
Direct band gap
1.3142
eV
DOS at Fermi level
-0.0185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_51_spg12

Decomposition

Rb3Al3P4 Rb Al

Computed at

2021-12-05 12:19:55.993265

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: agm003201225).

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 agm003201225
data_agm003201225
_cell_length_a     7.79253
_cell_length_b     3.98861
_cell_length_c     5.73595
_cell_angle_alpha  69.65173
_cell_angle_beta   76.55439
_cell_angle_gamma  75.11616
_cell_volume       159.51715
_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 0.40208 0.73484 0.85989 1.00000
  P2 P 0.80354 0.16124 0.60423 1.00000
  Al1 Al 0.56216 0.09661 0.97572 1.00000
  Al2 Al 0.64347 0.79946 0.48840 1.00000
  Rb1 Rb 0.95780 0.37942 0.01282 1.00000
  Rb2 Rb 0.24784 0.51663 0.45129 1.00000
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