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SmO2F3

Alexandria ALEX

Alex-ID: agm005694989 · Space group: C2/c (#15)

Basic Information

Formula
SmO2F3
Alex-ID
agm005694989
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
172.74
ų
Cell a
6.3738
Å
Cell b
6.3738
Å
Cell c
5.4397
Å
α angle
73.27
°
β angle
73.27
°
γ angle
55.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmO2F3
Sm
2.00 · 16.7%
O
4.00 · 33.3%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.8517
eV/atom
Formation energy
-2.1434
eV/atom
Corrected total energy
-63.5245
eV
Raw total energy
-60.7153
eV

Electronic Structure

Indirect band gap
0.2523
eV
Direct band gap
0.2767
eV
DOS at Fermi level
0.7576
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C3_2872_spg15

Decomposition

O3F SmO9 SmF3

Computed at

2023-09-03 04:38:38.418098

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: agm005694989).

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 agm005694989
data_agm005694989
_cell_length_a     6.37382
_cell_length_b     6.37382
_cell_length_c     5.43967
_cell_angle_alpha  73.27098
_cell_angle_beta   73.27098
_cell_angle_gamma  55.76464
_cell_volume       172.74064
_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 0.78240 0.21760 0.75000 1.00000
  Sm2 Sm 0.21760 0.78240 0.25000 1.00000
  O1 O 0.36967 0.29469 0.64902 1.00000
  O2 O 0.29469 0.36967 0.14902 1.00000
  O3 O 0.70531 0.63033 0.85098 1.00000
  O4 O 0.63033 0.70531 0.35098 1.00000
  F1 F 0.61465 0.38535 0.25000 1.00000
  F2 F 0.38535 0.61465 0.75000 1.00000
  F3 F 0.86389 0.89489 0.08785 1.00000
  F4 F 0.10511 0.13611 0.41215 1.00000
  F5 F 0.89489 0.86389 0.58785 1.00000
  F6 F 0.13611 0.10511 0.91215 1.00000
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