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HEAS Data Platform · Materials Science Database

ScMnAg2F6

Alexandria ALEX

Alex-ID: agm004972035 · Space group: R-3 (#148)

Basic Information

Formula
ScMnAg2F6
Alex-ID
agm004972035
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
147.93
ų
Cell a
5.9429
Å
Cell b
5.9415
Å
Cell c
5.9334
Å
α angle
89.97
°
β angle
120.17
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMnAg2F6
Sc
1.00 · 10.0%
Mn
1.00 · 10.0%
Ag
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2556
eV/atom
Formation energy
-2.6216
eV/atom
Corrected total energy
-55.9424
eV
Raw total energy
-54.2616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
1.4076
Total magnetisation
5.0350
μB

Additional Information

Prototype ID

ABC2D6_608_spg87

Decomposition

MnF2 Ag2F ScF3

Computed at

2022-07-23 06:56:19.960954

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: agm004972035).

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 agm004972035
data_agm004972035
_cell_length_a     5.94293
_cell_length_b     5.94153
_cell_length_c     5.93339
_cell_angle_alpha  89.97224
_cell_angle_beta   120.16782
_cell_angle_gamma  119.94186
_cell_volume       147.93452
_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 0.99656 0.99777 0.98022 1.00000
  Mn1 Mn 0.99646 0.49772 0.48011 1.00000
  Ag1 Ag 0.49601 0.74712 0.22987 1.00000
  Ag2 Ag 0.49751 0.24868 0.73118 1.00000
  F1 F 0.51019 0.78823 0.73483 1.00000
  F2 F 0.48279 0.20694 0.22577 1.00000
  F3 F 0.96240 0.75429 0.22275 1.00000
  F4 F 0.02925 0.27308 0.22372 1.00000
  F5 F 0.96386 0.72258 0.73649 1.00000
  F6 F 0.03055 0.24124 0.73758 1.00000
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