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Rb2Sm10Ru2Br17

Alexandria ALEX

Alex-ID: agm009087987 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Sm10Ru2Br17
Alex-ID
agm009087987
Elements
4
Sites
31
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,098.90
ų
Cell a
11.0230
Å
Cell b
11.0230
Å
Cell c
9.5317
Å
α angle
86.18
°
β angle
93.82
°
γ angle
72.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sm10Ru2Br17
Rb
2.00 · 6.5%
Sm
10.00 · 32.3%
Ru
2.00 · 6.5%
Br
17.00 · 54.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5487
eV/atom
Corrected total energy
-144.1283
eV
Raw total energy
-144.1283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
10.9154
Total magnetisation
2.6402
μB

Additional Information

Prototype ID

A2B2C10D17_1_spg12

Decomposition

Rb2SmBr5 Sm7RuBr12 Sm3RuBr3 Sm

Computed at

2025-01-30 19:47:04

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: agm009087987).

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 agm009087987
data_agm009087987
_cell_length_a     11.02303
_cell_length_b     11.02303
_cell_length_c     9.53173
_cell_angle_alpha  86.17632
_cell_angle_beta   93.82368
_cell_angle_gamma  72.72251
_cell_volume       1098.89609
_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 0.29465 0.29465 0.00000 1.00000
  Rb2 Rb 0.70535 0.70535 0.00000 1.00000
  Sm1 Sm 0.00970 0.29561 0.57143 1.00000
  Sm2 Sm 0.99030 0.70439 0.42857 1.00000
  Sm3 Sm 0.29561 0.00970 0.42857 1.00000
  Sm4 Sm 0.70439 0.99030 0.57143 1.00000
  Sm5 Sm 0.66605 0.33395 0.43412 1.00000
  Sm6 Sm 0.33395 0.66605 0.56588 1.00000
  Sm7 Sm 0.93204 0.06796 0.30022 1.00000
  Sm8 Sm 0.06796 0.93204 0.69978 1.00000
  Sm9 Sm 0.78928 0.21072 0.82338 1.00000
  Sm10 Sm 0.21072 0.78928 0.17662 1.00000
  Ru1 Ru 0.86198 0.13802 0.56662 1.00000
  Ru2 Ru 0.13802 0.86198 0.43338 1.00000
  Br1 Br 0.95298 0.37791 0.85386 1.00000
  Br2 Br 0.04702 0.62209 0.14614 1.00000
  Br3 Br 0.37791 0.95298 0.14614 1.00000
  Br4 Br 0.62209 0.04702 0.85386 1.00000
  Br5 Br 0.18465 0.47931 0.58213 1.00000
  Br6 Br 0.81535 0.52069 0.41787 1.00000
  Br7 Br 0.47931 0.18465 0.41787 1.00000
  Br8 Br 0.52069 0.81535 0.58213 1.00000
  Br9 Br 0.56761 0.43239 0.70433 1.00000
  Br10 Br 0.43239 0.56761 0.29567 1.00000
  Br11 Br 0.89506 0.75420 0.71651 1.00000
  Br12 Br 0.10494 0.24580 0.28349 1.00000
  Br13 Br 0.75420 0.89506 0.28349 1.00000
  Br14 Br 0.24580 0.10494 0.71651 1.00000
  Br15 Br 0.28969 0.71031 0.87001 1.00000
  Br16 Br 0.71031 0.28969 0.12999 1.00000
  Br17 Br 0.00000 0.00000 0.00000 1.00000
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