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RbAs2P

Alexandria ALEX

Alex-ID: agm005682849 · Space group: P2_1/c (#14)

Basic Information

Formula
RbAs2P
Alex-ID
agm005682849
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
529.03
ų
Cell a
4.0638
Å
Cell b
11.8707
Å
Cell c
10.9695
Å
α angle
90.00
°
β angle
88.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAs2P
Rb
4.00 · 25.0%
As
8.00 · 50.0%
P
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1517
eV/atom
Formation energy
-0.1833
eV/atom
Corrected total energy
-65.6384
eV
Raw total energy
-65.6384
eV

Electronic Structure

Indirect band gap
0.9246
eV
Direct band gap
1.0707
eV
DOS at Fermi level
-0.0255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7809_spg62

Decomposition

Rb3As11 Rb3P11 Rb3As7

Computed at

2023-07-13 10:36:29.745887

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: agm005682849).

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 agm005682849
data_agm005682849
_cell_length_a     4.06379
_cell_length_b     11.87074
_cell_length_c     10.96946
_cell_angle_alpha  90.00001
_cell_angle_beta   88.70241
_cell_angle_gamma  90.00000
_cell_volume       529.03236
_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 0.63718 0.73699 0.01739 1.00000
  Rb2 Rb 0.36282 0.23699 0.48261 1.00000
  Rb3 Rb 0.36282 0.26301 0.98261 1.00000
  Rb4 Rb 0.63718 0.76301 0.51739 1.00000
  As1 As 0.88245 0.00892 0.32089 1.00000
  As2 As 0.11755 0.50892 0.17911 1.00000
  As3 As 0.11755 0.99108 0.67911 1.00000
  As4 As 0.88245 0.49108 0.82089 1.00000
  As5 As 0.61801 0.99562 0.81891 1.00000
  As6 As 0.61801 0.50438 0.31891 1.00000
  As7 As 0.38199 0.00438 0.18109 1.00000
  As8 As 0.38199 0.49562 0.68109 1.00000
  P1 P 0.13412 0.84268 0.25942 1.00000
  P2 P 0.86588 0.15732 0.74058 1.00000
  P3 P 0.86588 0.34268 0.24058 1.00000
  P4 P 0.13412 0.65732 0.75942 1.00000
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