Sr2Sm19(RuBr12)3

Alexandria ALEX

Alex-ID: agm009294022 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr2Sm19(RuBr12)3

Alex-ID

agm009294022

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

2,149.70

Å³

Cell a

9.4546

Cell b

9.4583

Cell c

25.1348

α angle

92.70

β angle

92.70

γ angle

106.39

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2Sm19(RuBr12)3

2.00 · 3.3%

19.00 · 31.7%

3.00 · 5.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0018

eV/atom

Formation energy

-1.6312

eV/atom

Corrected total energy

-279.0475

Raw total energy

-279.0475

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0091

DOS at Fermi level

25.9597

Total magnetisation

5.0619

μB

Additional Information

Prototype ID

A2B3C19D36_0_spg2

Decomposition

Sm6RuBr10 SrSm6RuBr12 SmBr2

Computed at

2024-12-09 12:18:32.915151

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: agm009294022).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009294022
data_agm009294022
_cell_length_a     9.45460
_cell_length_b     9.45828
_cell_length_c     25.13482
_cell_angle_alpha  92.69524
_cell_angle_beta   92.70031
_cell_angle_gamma  106.38673
_cell_volume       2149.69615
_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
  Sr1 Sr 0.16015 0.16087 0.83364 1.00000
  Sr2 Sr 0.83985 0.83913 0.16636 1.00000
  Sm1 Sm 0.58194 0.49752 0.89668 1.00000
  Sm2 Sm 0.25876 0.17417 0.23189 1.00000
  Sm3 Sm 0.91388 0.83187 0.56302 1.00000
  Sm4 Sm 0.40334 0.19717 0.99441 1.00000
  Sm5 Sm 0.07830 0.87035 0.32760 1.00000
  Sm6 Sm 0.73057 0.52436 0.65999 1.00000
  Sm7 Sm 0.22422 0.51485 0.96600 1.00000
  Sm8 Sm 0.90036 0.18759 0.30045 1.00000
  Sm9 Sm 0.55170 0.84458 0.63185 1.00000
  Sm10 Sm 0.74124 0.82583 0.76811 1.00000
  Sm11 Sm 0.41806 0.50248 0.10332 1.00000
  Sm12 Sm 0.08612 0.16813 0.43698 1.00000
  Sm13 Sm 0.92170 0.12965 0.67240 1.00000
  Sm14 Sm 0.59666 0.80283 0.00559 1.00000
  Sm15 Sm 0.26943 0.47564 0.34001 1.00000
  Sm16 Sm 0.09964 0.81241 0.69955 1.00000
  Sm17 Sm 0.77578 0.48515 0.03400 1.00000
  Sm18 Sm 0.44830 0.15542 0.36815 1.00000
  Sm19 Sm 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.82483 0.82649 0.66504 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.17517 0.17351 0.33496 1.00000
  Br1 Br 0.28124 0.49815 0.85038 1.00000
  Br2 Br 0.95861 0.17545 0.18482 1.00000
  Br3 Br 0.60505 0.81789 0.51302 1.00000
  Br4 Br 0.47030 0.16955 0.87867 1.00000
  Br5 Br 0.14819 0.84547 0.21227 1.00000
  Br6 Br 0.79033 0.49836 0.54000 1.00000
  Br7 Br 0.09872 0.18324 0.95206 1.00000
  Br8 Br 0.77364 0.85592 0.28453 1.00000
  Br9 Br 0.42482 0.50632 0.60976 1.00000
  Br10 Br 0.04139 0.82455 0.81518 1.00000
  Br11 Br 0.71876 0.50185 0.14962 1.00000
  Br12 Br 0.39495 0.18211 0.48698 1.00000
  Br13 Br 0.85181 0.15453 0.78773 1.00000
  Br14 Br 0.52970 0.83045 0.12133 1.00000
  Br15 Br 0.20967 0.50164 0.46000 1.00000
  Br16 Br 0.22636 0.14408 0.71547 1.00000
  Br17 Br 0.90128 0.81676 0.04794 1.00000
  Br18 Br 0.57518 0.49368 0.39024 1.00000
  Br19 Br 0.67694 0.82155 0.89187 1.00000
  Br20 Br 0.35520 0.49951 0.22758 1.00000
  Br21 Br 0.00861 0.15551 0.55889 1.00000
  Br22 Br 0.02005 0.48089 0.68803 1.00000
  Br23 Br 0.69370 0.15486 0.02441 1.00000
  Br24 Br 0.36771 0.82674 0.36044 1.00000
  Br25 Br 0.42950 0.82323 0.73736 1.00000
  Br26 Br 0.10754 0.50271 0.07307 1.00000
  Br27 Br 0.77921 0.17366 0.40768 1.00000
  Br28 Br 0.64480 0.50049 0.77242 1.00000
  Br29 Br 0.32306 0.17845 0.10813 1.00000
  Br30 Br 0.99139 0.84449 0.44111 1.00000
  Br31 Br 0.30630 0.84514 0.97559 1.00000
  Br32 Br 0.97995 0.51911 0.31197 1.00000
  Br33 Br 0.63229 0.17326 0.63956 1.00000
  Br34 Br 0.89246 0.49729 0.92693 1.00000
  Br35 Br 0.57050 0.17677 0.26264 1.00000
  Br36 Br 0.22079 0.82634 0.59232 1.00000

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