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RbP(OF)2

Alexandria ALEX

Alex-ID: agm003232181 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
RbP(OF)2
Alex-ID
agm003232181
Elements
4
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
440.31
ų
Cell a
6.4940
Å
Cell b
7.9807
Å
Cell c
8.4958
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbP(OF)2
F
8.00 · 33.3%
O
8.00 · 33.3%
P
4.00 · 16.7%
Rb
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8950
eV/atom
Corrected total energy
-146.0202
eV
Raw total energy
-140.4019
eV

Electronic Structure

Indirect band gap
5.1636
eV
Direct band gap
5.2041
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1571
μB

Additional Information

Prototype ID

ABC2D2_54_spg62

Decomposition

RbP(OF)2

Computed at

2021-12-11 07:02:17.001169

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: agm003232181).

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 agm003232181
data_agm003232181
_cell_length_a     6.49398
_cell_length_b     7.98068
_cell_length_c     8.49582
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       440.30827
_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
  F1 F 0.75000 0.44702 0.22877 1.00000
  F2 F 0.25000 0.94702 0.27123 1.00000
  F3 F 0.25000 0.55298 0.77123 1.00000
  F4 F 0.75000 0.05298 0.72877 1.00000
  F5 F 0.75000 0.43172 0.94825 1.00000
  F6 F 0.25000 0.93172 0.55175 1.00000
  F7 F 0.25000 0.56828 0.05175 1.00000
  F8 F 0.75000 0.06828 0.44825 1.00000
  O1 O 0.95143 0.21683 0.09993 1.00000
  O2 O 0.04857 0.71683 0.40007 1.00000
  O3 O 0.45143 0.78317 0.90007 1.00000
  O4 O 0.54857 0.28317 0.59993 1.00000
  O5 O 0.04857 0.78317 0.90007 1.00000
  O6 O 0.95143 0.28317 0.59993 1.00000
  O7 O 0.54857 0.21683 0.09993 1.00000
  O8 O 0.45143 0.71683 0.40007 1.00000
  P1 P 0.75000 0.30565 0.09484 1.00000
  P2 P 0.25000 0.80565 0.40516 1.00000
  P3 P 0.25000 0.69435 0.90516 1.00000
  P4 P 0.75000 0.19435 0.59484 1.00000
  Rb1 Rb 0.75000 0.85352 0.15004 1.00000
  Rb2 Rb 0.25000 0.35352 0.34996 1.00000
  Rb3 Rb 0.25000 0.14648 0.84996 1.00000
  Rb4 Rb 0.75000 0.64648 0.65004 1.00000
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