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RbSnPCO7

Alexandria ALEX

Alex-ID: agm011335360 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
RbSnPCO7
Alex-ID
agm011335360
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
341.02
ų
Cell a
5.2137
Å
Cell b
6.5766
Å
Cell c
10.0741
Å
α angle
90.00
°
β angle
99.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSnPCO7
Rb
2.00 · 9.1%
Sn
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3011
eV/atom
Corrected total energy
-159.2463
eV
Raw total energy
-149.4143
eV

Electronic Structure

Indirect band gap
2.9593
eV
Direct band gap
2.9593
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1351
μB

Additional Information

Prototype ID

ABCDE7_51_spg4

Decomposition

RbSnPCO7

Computed at

2025-03-14 11:56:03

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: agm011335360).

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 agm011335360
data_agm011335360
_cell_length_a     5.21374
_cell_length_b     6.57658
_cell_length_c     10.07415
_cell_angle_alpha  90.00000
_cell_angle_beta   99.16785
_cell_angle_gamma  90.00000
_cell_volume       341.01570
_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 0.09053 0.17139 0.64724 1.00000
  Rb2 Rb 0.90947 0.67139 0.35276 1.00000
  Sn1 Sn 0.72490 0.72863 0.84978 1.00000
  Sn2 Sn 0.27510 0.22863 0.15022 1.00000
  P1 P 0.70044 0.23039 0.93668 1.00000
  P2 P 0.29956 0.73039 0.06332 1.00000
  C1 C 0.53565 0.73766 0.60106 1.00000
  C2 C 0.46435 0.23766 0.39894 1.00000
  O1 O 0.55840 0.24069 0.52006 1.00000
  O2 O 0.79214 0.73527 0.64758 1.00000
  O3 O 0.39294 0.73758 0.70102 1.00000
  O4 O 0.73860 0.41439 0.84668 1.00000
  O5 O 0.74021 0.04497 0.84824 1.00000
  O6 O 0.11078 0.73191 0.92886 1.00000
  O7 O 0.41833 0.22936 0.97043 1.00000
  O8 O 0.58167 0.72936 0.02957 1.00000
  O9 O 0.88922 0.23191 0.07114 1.00000
  O10 O 0.25979 0.54497 0.15176 1.00000
  O11 O 0.26140 0.91439 0.15332 1.00000
  O12 O 0.60706 0.23758 0.29898 1.00000
  O13 O 0.20786 0.23527 0.35242 1.00000
  O14 O 0.44160 0.74069 0.47994 1.00000
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