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ScAg3F6

Alexandria ALEX

Alex-ID: agm005992924 · Space group: P6_322 (#182)

Basic Information

Formula
ScAg3F6
Alex-ID
agm005992924
Elements
3
Sites
20
Space group
P6_322 (#182)
Crystal system
hexagonal
Volume
324.62
ų
Cell a
5.8976
Å
Cell b
5.8976
Å
Cell c
10.7769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAg3F6
Sc
2.00 · 10.0%
Ag
6.00 · 30.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-2.4159
eV/atom
Corrected total energy
-95.1360
eV
Raw total energy
-95.1360
eV

Electronic Structure

Indirect band gap
1.7640
eV
Direct band gap
1.7936
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_710_spg182

Decomposition

AgF ScF3

Computed at

2023-09-15 02:33:50

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: agm005992924).

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 agm005992924
data_agm005992924
_cell_length_a     5.89756
_cell_length_b     5.89756
_cell_length_c     10.77690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       324.61553
_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 0.33333 0.66667 0.25000 1.00000
  Sc2 Sc 0.66667 0.33333 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.33333 0.66667 0.93493 1.00000
  Ag4 Ag 0.66667 0.33333 0.43493 1.00000
  Ag5 Ag 0.66667 0.33333 0.06507 1.00000
  Ag6 Ag 0.33333 0.66667 0.56507 1.00000
  F1 F 0.06896 0.68849 0.36473 1.00000
  F2 F 0.61953 0.93104 0.36473 1.00000
  F3 F 0.93104 0.31151 0.86473 1.00000
  F4 F 0.68849 0.06896 0.63527 1.00000
  F5 F 0.31151 0.38047 0.36473 1.00000
  F6 F 0.38047 0.06896 0.86473 1.00000
  F7 F 0.93104 0.61953 0.63527 1.00000
  F8 F 0.31151 0.93104 0.13527 1.00000
  F9 F 0.68849 0.61953 0.86473 1.00000
  F10 F 0.06896 0.38047 0.13527 1.00000
  F11 F 0.38047 0.31151 0.63527 1.00000
  F12 F 0.61953 0.68849 0.13527 1.00000
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