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MgGaAg2F6

Alexandria ALEX

Alex-ID: agm004937592 · Space group: C2/m (#12)

Basic Information

Formula
MgGaAg2F6
Alex-ID
agm004937592
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.45
ų
Cell a
5.7006
Å
Cell b
5.7003
Å
Cell c
8.0765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGaAg2F6
Mg
2.00 · 10.0%
Ga
2.00 · 10.0%
Ag
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2440
eV/atom
Formation energy
-2.3500
eV/atom
Corrected total energy
-84.6997
eV
Raw total energy
-84.6997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_260_spg225

Decomposition

GaAg2F5 GaF3 MgF2 Ag

Computed at

2022-07-23 02:15:42.599358

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: agm004937592).

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 agm004937592
data_agm004937592
_cell_length_a     5.70063
_cell_length_b     5.70028
_cell_length_c     8.07655
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99677
_cell_angle_gamma  90.00000
_cell_volume       262.44885
_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
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00026 0.99947 0.25004 1.00000
  Ag2 Ag 0.50026 0.50053 0.75004 1.00000
  Ag3 Ag 0.99974 0.00053 0.74996 1.00000
  Ag4 Ag 0.49974 0.49947 0.24996 1.00000
  F1 F 0.24978 0.74029 0.00562 1.00000
  F2 F 0.74978 0.75971 0.50562 1.00000
  F3 F 0.75022 0.25971 0.99438 1.00000
  F4 F 0.25022 0.24029 0.49438 1.00000
  F5 F 0.25975 0.75017 0.49434 1.00000
  F6 F 0.75975 0.74983 0.99434 1.00000
  F7 F 0.74025 0.24983 0.50566 1.00000
  F8 F 0.24025 0.25017 0.00566 1.00000
  F9 F 0.98855 0.50007 0.24503 1.00000
  F10 F 0.48855 0.99993 0.74503 1.00000
  F11 F 0.01145 0.49993 0.75497 1.00000
  F12 F 0.51145 0.00007 0.25497 1.00000
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