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Rb2SmF5

Alexandria ALEX

Alex-ID: agm090360817 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Rb2SmF5
Alex-ID
agm090360817
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
634.58
ų
Cell a
6.4113
Å
Cell b
7.9904
Å
Cell c
12.3871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SmF5
Rb
8.00 · 25.0%
Sm
4.00 · 12.5%
F
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-3.7267
eV/atom
Corrected total energy
-174.3011
eV
Raw total energy
-174.3011
eV

Electronic Structure

Indirect band gap
6.0773
eV
Direct band gap
6.0773
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4093
μB

Additional Information

Prototype ID

AB2C5_3173_spg62

Decomposition

Rb2SmF5

Computed at

2025-03-15 04:26:53

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: agm090360817).

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 agm090360817
data_agm090360817
_cell_length_a     6.41129
_cell_length_b     7.99039
_cell_length_c     12.38715
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       634.57749
_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 0.25716 0.39612 0.92868 1.00000
  Rb2 Rb 0.75716 0.10388 0.57132 1.00000
  Rb3 Rb 0.25716 0.39612 0.57132 1.00000
  Rb4 Rb 0.75716 0.10388 0.92868 1.00000
  Rb5 Rb 0.24284 0.89612 0.42868 1.00000
  Rb6 Rb 0.74284 0.60388 0.07132 1.00000
  Rb7 Rb 0.24284 0.89612 0.07132 1.00000
  Rb8 Rb 0.74284 0.60388 0.42868 1.00000
  Sm1 Sm 0.79554 0.64497 0.75000 1.00000
  Sm2 Sm 0.29554 0.85503 0.75000 1.00000
  Sm3 Sm 0.70446 0.14497 0.25000 1.00000
  Sm4 Sm 0.20446 0.35503 0.25000 1.00000
  F1 F 0.30864 0.06234 0.87558 1.00000
  F2 F 0.80864 0.43766 0.62442 1.00000
  F3 F 0.30864 0.06234 0.62442 1.00000
  F4 F 0.80864 0.43766 0.87558 1.00000
  F5 F 0.19136 0.56234 0.37558 1.00000
  F6 F 0.69136 0.93766 0.12442 1.00000
  F7 F 0.19136 0.56234 0.12442 1.00000
  F8 F 0.69136 0.93766 0.37558 1.00000
  F9 F 0.50081 0.68916 0.86943 1.00000
  F10 F 0.50081 0.68916 0.63057 1.00000
  F11 F 0.00081 0.81084 0.63057 1.00000
  F12 F 0.00081 0.81084 0.86943 1.00000
  F13 F 0.49919 0.31084 0.36943 1.00000
  F14 F 0.49919 0.31084 0.13057 1.00000
  F15 F 0.99919 0.18916 0.13057 1.00000
  F16 F 0.99919 0.18916 0.36943 1.00000
  F17 F 0.15373 0.57361 0.75000 1.00000
  F18 F 0.65373 0.92639 0.75000 1.00000
  F19 F 0.34627 0.07361 0.25000 1.00000
  F20 F 0.84627 0.42639 0.25000 1.00000
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