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SmAg2F6

Alexandria ALEX

Alex-ID: agm097236702 · Space group: P-1 (#2)

Basic Information

Formula
SmAg2F6
Alex-ID
agm097236702
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
178.32
ų
Cell a
4.4910
Å
Cell b
4.4868
Å
Cell c
9.0866
Å
α angle
83.70
°
β angle
78.47
°
γ angle
88.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAg2F6
Sm
1.00 · 11.1%
Ag
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-2.6820
eV/atom
Corrected total energy
-43.0877
eV
Raw total energy
-43.0877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0535
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C6_1652_spg38

Decomposition

Ag2F3 SmF3

Computed at

2025-04-06 21:47:05

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: agm097236702).

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 agm097236702
data_agm097236702
_cell_length_a     4.49105
_cell_length_b     4.48685
_cell_length_c     9.08656
_cell_angle_alpha  83.70262
_cell_angle_beta   78.47001
_cell_angle_gamma  88.85800
_cell_volume       178.32234
_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 0.55419 0.44423 0.75005 1.00000
  Ag1 Ag 0.36058 0.75516 0.15586 1.00000
  Ag2 Ag 0.75300 0.13414 0.34371 1.00000
  F1 F 0.44717 0.40337 0.00476 1.00000
  F2 F 0.66358 0.48509 0.49540 1.00000
  F3 F 0.55364 0.94418 0.75058 1.00000
  F4 F 0.26039 0.09303 0.32406 1.00000
  F5 F 0.05417 0.44469 0.75011 1.00000
  F6 F 0.85329 0.79610 0.17547 1.00000
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