Rb2SmFe(SiO3)4

Alexandria ALEX

Alex-ID: agm011237252 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Rb2SmFe(SiO3)4

Alex-ID

agm011237252

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,305.98

Å³

Cell a

14.2476

Cell b

14.2476

Cell c

15.1897

α angle

58.20

β angle

58.20

γ angle

30.37

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2SmFe(SiO3)4

8.00 · 10.0%

4.00 · 5.0%

16.00 · 20.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.0724

eV/atom

Corrected total energy

-631.0238

Raw total energy

-586.3819

Electronic Structure

Indirect band gap

2.9006

Direct band gap

2.9030

DOS at Fermi level

0.0000

Total magnetisation

19.9265

μB

Additional Information

Prototype ID

ABC2D4E12_17_spg2

Decomposition

Rb2SmFe(SiO3)4

Computed at

2024-08-27 12:38:44.144407

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: agm011237252).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011237252
data_agm011237252
_cell_length_a     14.24765
_cell_length_b     14.24765
_cell_length_c     15.18965
_cell_angle_alpha  58.19638
_cell_angle_beta   58.19638
_cell_angle_gamma  30.37040
_cell_volume       1305.98441
_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 0.30011 0.77079 0.54699 1.00000
  Rb2 Rb 0.31248 0.30420 0.96717 1.00000
  Rb3 Rb 0.30420 0.31248 0.46717 1.00000
  Rb4 Rb 0.22921 0.69989 0.95301 1.00000
  Rb5 Rb 0.69989 0.22921 0.45301 1.00000
  Rb6 Rb 0.77079 0.30011 0.04699 1.00000
  Rb7 Rb 0.69580 0.68752 0.53283 1.00000
  Rb8 Rb 0.68752 0.69580 0.03283 1.00000
  Sm1 Sm 0.48803 0.05056 0.74987 1.00000
  Sm2 Sm 0.51197 0.94944 0.25013 1.00000
  Sm3 Sm 0.94944 0.51197 0.75013 1.00000
  Sm4 Sm 0.05056 0.48803 0.24987 1.00000
  Fe1 Fe 0.76886 0.36968 0.77514 1.00000
  Fe2 Fe 0.36968 0.76886 0.27514 1.00000
  Fe3 Fe 0.23114 0.63032 0.22486 1.00000
  Fe4 Fe 0.63032 0.23114 0.72486 1.00000
  Si1 Si 0.13964 0.18687 0.20299 1.00000
  Si2 Si 0.18687 0.13964 0.70299 1.00000
  Si3 Si 0.86009 0.80443 0.00877 1.00000
  Si4 Si 0.76494 0.47676 0.33760 1.00000
  Si5 Si 0.23506 0.52324 0.66240 1.00000
  Si6 Si 0.19557 0.13991 0.49123 1.00000
  Si7 Si 0.29085 0.83636 0.07384 1.00000
  Si8 Si 0.52324 0.23506 0.16240 1.00000
  Si9 Si 0.47676 0.76494 0.83760 1.00000
  Si10 Si 0.16364 0.70915 0.42616 1.00000
  Si11 Si 0.83636 0.29085 0.57384 1.00000
  Si12 Si 0.80443 0.86009 0.50877 1.00000
  Si13 Si 0.13991 0.19557 0.99123 1.00000
  Si14 Si 0.81313 0.86036 0.29701 1.00000
  Si15 Si 0.70915 0.16364 0.92616 1.00000
  Si16 Si 0.86036 0.81313 0.79701 1.00000
  O1 O 0.18097 0.82625 0.38435 1.00000
  O2 O 0.75601 0.79766 0.30000 1.00000
  O3 O 0.24949 0.56324 0.53529 1.00000
  O4 O 0.32675 0.95548 0.23008 1.00000
  O5 O 0.34622 0.07775 0.92547 1.00000
  O6 O 0.71181 0.42435 0.65575 1.00000
  O7 O 0.28819 0.57565 0.34425 1.00000
  O8 O 0.44019 0.41031 0.16809 1.00000
  O9 O 0.57565 0.28819 0.84425 1.00000
  O10 O 0.91506 0.73325 0.91091 1.00000
  O11 O 0.58969 0.55981 0.33191 1.00000
  O12 O 0.42435 0.71181 0.15575 1.00000
  O13 O 0.04186 0.72886 0.70371 1.00000
  O14 O 0.24399 0.20234 0.70000 1.00000
  O15 O 0.93940 0.86441 0.44528 1.00000
  O16 O 0.20234 0.24399 0.20000 1.00000
  O17 O 0.41031 0.44019 0.66809 1.00000
  O18 O 0.95814 0.27114 0.29629 1.00000
  O19 O 0.62143 0.03222 0.57445 1.00000
  O20 O 0.95548 0.32675 0.73008 1.00000
  O21 O 0.79766 0.75601 0.80000 1.00000
  O22 O 0.23482 0.38976 0.72607 1.00000
  O23 O 0.65378 0.92225 0.07453 1.00000
  O24 O 0.56324 0.24949 0.03529 1.00000
  O25 O 0.06060 0.13559 0.55472 1.00000
  O26 O 0.26675 0.08494 0.58909 1.00000
  O27 O 0.72886 0.04186 0.20370 1.00000
  O28 O 0.13559 0.06060 0.05472 1.00000
  O29 O 0.92225 0.65378 0.57453 1.00000
  O30 O 0.37857 0.96778 0.42555 1.00000
  O31 O 0.76518 0.61024 0.27393 1.00000
  O32 O 0.43676 0.75051 0.96471 1.00000
  O33 O 0.04452 0.67325 0.26992 1.00000
  O34 O 0.27114 0.95814 0.79629 1.00000
  O35 O 0.75051 0.43676 0.46471 1.00000
  O36 O 0.03222 0.62143 0.07445 1.00000
  O37 O 0.55981 0.58969 0.83191 1.00000
  O38 O 0.61024 0.76518 0.77393 1.00000
  O39 O 0.67325 0.04452 0.76992 1.00000
  O40 O 0.07775 0.34622 0.42547 1.00000
  O41 O 0.86441 0.93940 0.94528 1.00000
  O42 O 0.17375 0.81903 0.11565 1.00000
  O43 O 0.73325 0.91506 0.41091 1.00000
  O44 O 0.08494 0.26675 0.08909 1.00000
  O45 O 0.96778 0.37857 0.92555 1.00000
  O46 O 0.38976 0.23482 0.22607 1.00000
  O47 O 0.81903 0.17375 0.61565 1.00000
  O48 O 0.82625 0.18097 0.88435 1.00000

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