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RbSmMnWO6

Alexandria ALEX

Alex-ID: agm011208686 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
RbSmMnWO6
Alex-ID
agm011208686
Elements
5
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
299.70
ų
Cell a
5.6537
Å
Cell b
5.5164
Å
Cell c
9.6174
Å
α angle
87.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSmMnWO6
Rb
2.00 · 10.0%
Sm
2.00 · 10.0%
Mn
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-2.6307
eV/atom
Corrected total energy
-167.7407
eV
Raw total energy
-147.2495
eV

Electronic Structure

Indirect band gap
2.6672
eV
Direct band gap
2.6681
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCDE6_11_spg129

Decomposition

Sm2WO6 MnO Rb2WO4

Computed at

2024-04-23 13:31:21.521203

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: agm011208686).

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 agm011208686
data_agm011208686
_cell_length_a     5.65372
_cell_length_b     5.51642
_cell_length_c     9.61745
_cell_angle_alpha  87.66280
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.70245
_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 0.22478 0.73386 0.49016 1.00000
  Rb2 Rb 0.72478 0.26614 0.50984 1.00000
  Sm1 Sm 0.17832 0.76551 0.99903 1.00000
  Sm2 Sm 0.67832 0.23449 0.00097 1.00000
  Mn1 Mn 0.22300 0.24553 0.20163 1.00000
  Mn2 Mn 0.72300 0.75447 0.79837 1.00000
  W1 W 0.23213 0.27520 0.77517 1.00000
  W2 W 0.73213 0.72480 0.22483 1.00000
  O1 O 0.96299 0.06400 0.84329 1.00000
  O2 O 0.46299 0.93600 0.15671 1.00000
  O3 O 0.93679 0.01282 0.15728 1.00000
  O4 O 0.43679 0.98718 0.84272 1.00000
  O5 O 0.54829 0.43695 0.23442 1.00000
  O6 O 0.04829 0.56305 0.76558 1.00000
  O7 O 0.52870 0.44487 0.75993 1.00000
  O8 O 0.02870 0.55513 0.24007 1.00000
  O9 O 0.26822 0.35501 0.99012 1.00000
  O10 O 0.76822 0.64499 0.00988 1.00000
  O11 O 0.21337 0.20317 0.59108 1.00000
  O12 O 0.71337 0.79683 0.40892 1.00000
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