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ScAg2F8

Alexandria ALEX

Alex-ID: agm005996820 · Space group: P-3m1 (#164)

Basic Information

Formula
ScAg2F8
Alex-ID
agm005996820
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
165.63
ų
Cell a
4.1996
Å
Cell b
6.7493
Å
Cell c
6.7489
Å
α angle
120.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAg2F8
Sc
1.00 · 9.1%
Ag
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1880
eV/atom
Formation energy
-2.2821
eV/atom
Corrected total energy
-48.5019
eV
Raw total energy
-48.5019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
13.5811
Total magnetisation
1.1037
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

Ag2F5 ScF3

Computed at

2023-10-17 01:53:25.996517

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: agm005996820).

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 agm005996820
data_agm005996820
_cell_length_a     4.19962
_cell_length_b     6.74930
_cell_length_c     6.74886
_cell_angle_alpha  120.02195
_cell_angle_beta   89.99771
_cell_angle_gamma  90.00380
_cell_volume       165.62808
_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 0.00000 0.00000 0.99999 1.00000
  Ag1 Ag 0.24546 0.33330 0.66675 1.00000
  Ag2 Ag 0.75454 0.66670 0.33322 1.00000
  F1 F 0.25336 0.66670 0.33321 1.00000
  F2 F 0.74664 0.33330 0.66676 1.00000
  F3 F 0.74714 0.85042 0.14806 1.00000
  F4 F 0.25287 0.14813 0.29768 1.00000
  F5 F 0.25288 0.70233 0.85034 1.00000
  F6 F 0.25286 0.14959 0.85193 1.00000
  F7 F 0.74714 0.85186 0.70230 1.00000
  F8 F 0.74712 0.29767 0.14966 1.00000
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