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Rb3Sr(PO4)2

Alexandria ALEX

Alex-ID: agm040331367 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Rb3Sr(PO4)2
Alex-ID
agm040331367
Elements
4
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
476.52
ų
Cell a
7.8965
Å
Cell b
5.9402
Å
Cell c
10.1592
Å
α angle
90.00
°
β angle
90.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Sr(PO4)2
Rb
6.00 · 21.4%
Sr
2.00 · 7.1%
P
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-2.7295
eV/atom
Corrected total energy
-186.5802
eV
Raw total energy
-175.3435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
24.4309
Total magnetisation
2.2700
μB

Additional Information

Prototype ID

AB2C3D8_34_spg11

Decomposition

RbSrPO4 Rb2SrP2O7 RbO4 Rb3PO4

Computed at

2024-12-01 08:43:31.307703

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: agm040331367).

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 agm040331367
data_agm040331367
_cell_length_a     7.89655
_cell_length_b     5.94025
_cell_length_c     10.15923
_cell_angle_alpha  90.00000
_cell_angle_beta   90.54957
_cell_angle_gamma  90.00000
_cell_volume       476.52164
_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 0.99937 0.25000 0.80090 1.00000
  Rb2 Rb 0.00063 0.75000 0.19910 1.00000
  Rb3 Rb 0.14918 0.25000 0.41543 1.00000
  Rb4 Rb 0.85082 0.75000 0.58457 1.00000
  Rb5 Rb 0.30469 0.75000 0.91703 1.00000
  Rb6 Rb 0.69531 0.25000 0.08297 1.00000
  Sr1 Sr 0.49808 0.25000 0.70540 1.00000
  Sr2 Sr 0.50192 0.75000 0.29460 1.00000
  P1 P 0.29959 0.75000 0.57502 1.00000
  P2 P 0.73412 0.75000 0.90921 1.00000
  P3 P 0.26588 0.25000 0.09079 1.00000
  P4 P 0.70041 0.25000 0.42498 1.00000
  O1 O 0.93074 0.75000 0.90415 1.00000
  O2 O 0.33276 0.03458 0.16121 1.00000
  O3 O 0.66724 0.53458 0.83879 1.00000
  O4 O 0.66724 0.96542 0.83879 1.00000
  O5 O 0.20705 0.75000 0.43882 1.00000
  O6 O 0.79295 0.25000 0.56118 1.00000
  O7 O 0.49462 0.75000 0.55014 1.00000
  O8 O 0.50538 0.25000 0.44986 1.00000
  O9 O 0.74670 0.46518 0.34556 1.00000
  O10 O 0.25330 0.96518 0.65444 1.00000
  O11 O 0.25330 0.53482 0.65444 1.00000
  O12 O 0.74670 0.03482 0.34556 1.00000
  O13 O 0.32543 0.25000 0.94485 1.00000
  O14 O 0.67457 0.75000 0.05515 1.00000
  O15 O 0.06926 0.25000 0.09585 1.00000
  O16 O 0.33276 0.46542 0.16121 1.00000
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