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ScAgF6

Alexandria ALEX

Alex-ID: agm002389869 · Space group: R-3 (#148)

Basic Information

Formula
ScAgF6
Alex-ID
agm002389869
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
117.99
ų
Cell a
5.3116
Å
Cell b
5.3101
Å
Cell c
5.7226
Å
α angle
62.33
°
β angle
62.33
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAgF6
Sc
1.00 · 12.5%
Ag
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
-2.7449
eV/atom
Corrected total energy
-39.6655
eV
Raw total energy
-39.6655
eV

Electronic Structure

Indirect band gap
0.5010
eV
Direct band gap
0.6161
eV
DOS at Fermi level
-0.1519
Total magnetisation
2.0017
μB

Additional Information

Prototype ID

ABC6_1_spg225

Decomposition

AgF3 ScF3

Computed at

2019-06-08 12:17:22

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: agm002389869).

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 agm002389869
data_agm002389869
_cell_length_a     5.31162
_cell_length_b     5.31008
_cell_length_c     5.72261
_cell_angle_alpha  62.33381
_cell_angle_beta   62.33459
_cell_angle_gamma  59.99204
_cell_volume       117.98648
_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
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  F1 F 0.74692 0.12212 0.74360 1.00000
  F2 F 0.38786 0.74695 0.74334 1.00000
  F3 F 0.87802 0.61224 0.25626 1.00000
  F4 F 0.61214 0.25305 0.25666 1.00000
  F5 F 0.25308 0.87788 0.25640 1.00000
  F6 F 0.12198 0.38776 0.74374 1.00000
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