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SmSnF7

Alexandria ALEX

Alex-ID: agm024158378 · Space group: P2_1 (#4)

Basic Information

Formula
SmSnF7
Alex-ID
agm024158378
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
293.42
ų
Cell a
5.8541
Å
Cell b
6.1460
Å
Cell c
8.3685
Å
α angle
77.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSnF7
Sm
2.00 · 11.1%
Sn
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-3.5807
eV/atom
Corrected total energy
-101.7929
eV
Raw total energy
-101.7929
eV

Electronic Structure

Indirect band gap
4.7906
eV
Direct band gap
4.7906
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1287
μB

Additional Information

Prototype ID

ABC7_80_spg2

Decomposition

SmSnF7

Computed at

2024-08-26 00:54:05.745456

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: agm024158378).

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 agm024158378
data_agm024158378
_cell_length_a     5.85408
_cell_length_b     6.14595
_cell_length_c     8.36845
_cell_angle_alpha  77.03931
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.41712
_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
  Sm1 Sm 0.75302 0.15652 0.30979 1.00000
  Sm2 Sm 0.25302 0.84348 0.69021 1.00000
  Sn1 Sn 0.76052 0.31302 0.77448 1.00000
  Sn2 Sn 0.26052 0.68698 0.22552 1.00000
  F1 F 0.46133 0.04059 0.48407 1.00000
  F2 F 0.96133 0.95941 0.51593 1.00000
  F3 F 0.50216 0.45378 0.23484 1.00000
  F4 F 0.00216 0.54622 0.76516 1.00000
  F5 F 0.75615 0.27433 0.01727 1.00000
  F6 F 0.25615 0.72567 0.98273 1.00000
  F7 F 0.02891 0.44042 0.24504 1.00000
  F8 F 0.52891 0.55958 0.75496 1.00000
  F9 F 0.51302 0.91344 0.20160 1.00000
  F10 F 0.01302 0.08656 0.79840 1.00000
  F11 F 0.51841 0.07849 0.79496 1.00000
  F12 F 0.01841 0.92151 0.20504 1.00000
  F13 F 0.76839 0.36366 0.53083 1.00000
  F14 F 0.26839 0.63634 0.46917 1.00000
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