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RbCrSn3O8

Alexandria ALEX

Alex-ID: agm021848849 · Space group: Cm (#8)

Basic Information

Formula
RbCrSn3O8
Alex-ID
agm021848849
Elements
4
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
180.06
ų
Cell a
7.6172
Å
Cell b
7.6172
Å
Cell c
10.5189
Å
α angle
46.92
°
β angle
133.08
°
γ angle
155.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCrSn3O8
Rb
1.00 · 7.7%
Cr
1.00 · 7.7%
Sn
3.00 · 23.1%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1602
eV/atom
Corrected total energy
-90.3480
eV
Raw total energy
-82.7167
eV

Electronic Structure

Indirect band gap
1.4100
eV
Direct band gap
1.5477
eV
DOS at Fermi level
-0.0003
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC3D8_6_spg1

Decomposition

RbCrSn3O8

Computed at

2024-12-06 00:39:48

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: agm021848849).

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 agm021848849
data_agm021848849
_cell_length_a     7.61720
_cell_length_b     7.61720
_cell_length_c     10.51887
_cell_angle_alpha  46.91873
_cell_angle_beta   133.08127
_cell_angle_gamma  155.64338
_cell_volume       180.05961
_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 0.50822 0.49178 0.00152 1.00000
  Cr1 Cr 0.36264 0.63736 0.18214 1.00000
  Sn1 Sn 0.66953 0.33047 0.82949 1.00000
  Sn2 Sn 0.17124 0.82876 0.50478 1.00000
  Sn3 Sn 0.85043 0.14957 0.47891 1.00000
  O1 O 0.55151 0.44849 0.36872 1.00000
  O2 O 0.47394 0.52606 0.63098 1.00000
  O3 O 0.17819 0.82181 0.70804 1.00000
  O4 O 0.85611 0.14389 0.29407 1.00000
  O5 O 0.17006 0.82994 0.96036 1.00000
  O6 O 0.86097 0.13903 0.05416 1.00000
  O7 O 0.21690 0.78310 0.35165 1.00000
  O8 O 0.80620 0.19380 0.63519 1.00000
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