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Rb2Sr5P2

Alexandria ALEX

Alex-ID: agm009969749 · Space group: P2_1 (#4)

Basic Information

Formula
Rb2Sr5P2
Alex-ID
agm009969749
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
869.26
ų
Cell a
8.4727
Å
Cell b
8.4731
Å
Cell c
12.8160
Å
α angle
109.13
°
β angle
90.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sr5P2
Rb
4.00 · 22.2%
Sr
10.00 · 55.6%
P
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.4870
eV/atom
Corrected total energy
-51.1715
eV
Raw total energy
-51.1715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.9255
Total magnetisation
1.4130
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Sr3P2 Rb Sr

Computed at

2024-03-31 18:03:25

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: agm009969749).

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 agm009969749
data_agm009969749
_cell_length_a     8.47272
_cell_length_b     8.47305
_cell_length_c     12.81600
_cell_angle_alpha  109.12865
_cell_angle_beta   90.02575
_cell_angle_gamma  89.99984
_cell_volume       869.25710
_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 0.00181 0.79334 0.56048 1.00000
  Rb2 Rb 0.49599 0.27887 0.55779 1.00000
  Rb3 Rb 0.99602 0.23805 0.44914 1.00000
  Rb4 Rb 0.50192 0.72383 0.44651 1.00000
  Sr1 Sr 0.99883 0.00732 0.00008 1.00000
  Sr2 Sr 0.49891 0.51082 0.00690 1.00000
  Sr3 Sr 0.84449 0.27860 0.84113 1.00000
  Sr4 Sr 0.15353 0.57887 0.84162 1.00000
  Sr5 Sr 0.34933 0.08285 0.84223 1.00000
  Sr6 Sr 0.64943 0.77283 0.84029 1.00000
  Sr7 Sr 0.14966 0.74522 0.16660 1.00000
  Sr8 Sr 0.84959 0.43524 0.16481 1.00000
  Sr9 Sr 0.65368 0.93932 0.16526 1.00000
  Sr10 Sr 0.34462 0.23961 0.16590 1.00000
  P1 P 0.65693 0.16678 0.00322 1.00000
  P2 P 0.34135 0.85134 0.00375 1.00000
  P3 P 0.15687 0.35135 0.00375 1.00000
  P4 P 0.84134 0.66682 0.00320 1.00000
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