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MnZnAg2F6

Alexandria ALEX

Alex-ID: agm059082373 · Space group: P2_1/c (#14)

Basic Information

Formula
MnZnAg2F6
Alex-ID
agm059082373
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
272.26
ų
Cell a
5.7553
Å
Cell b
5.7972
Å
Cell c
9.9943
Å
α angle
90.00
°
β angle
125.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZnAg2F6
Mn
2.00 · 10.0%
Zn
2.00 · 10.0%
Ag
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-2.1604
eV/atom
Corrected total energy
-92.5551
eV
Raw total energy
-89.1934
eV

Electronic Structure

Indirect band gap
1.2711
eV
Direct band gap
1.2711
eV
DOS at Fermi level
-0.0007
Total magnetisation
9.5696
μB

Additional Information

Prototype ID

ABC2D6_297_spg14

Decomposition

MnAg2F5 ZnF2 Ag2F MnF2

Computed at

2025-04-03 15:31:33.677021

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: agm059082373).

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 agm059082373
data_agm059082373
_cell_length_a     5.75530
_cell_length_b     5.79718
_cell_length_c     9.99432
_cell_angle_alpha  90.00000
_cell_angle_beta   125.26529
_cell_angle_gamma  90.00000
_cell_volume       272.26231
_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
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.74094 0.96748 0.74981 1.00000
  Ag2 Ag 0.74094 0.53252 0.24981 1.00000
  Ag3 Ag 0.25906 0.03252 0.25019 1.00000
  Ag4 Ag 0.25906 0.46748 0.75019 1.00000
  F1 F 0.25489 0.71878 0.54385 1.00000
  F2 F 0.25489 0.78122 0.04385 1.00000
  F3 F 0.74511 0.28122 0.45615 1.00000
  F4 F 0.74511 0.21878 0.95615 1.00000
  F5 F 0.67357 0.71374 0.95638 1.00000
  F6 F 0.67357 0.78626 0.45638 1.00000
  F7 F 0.32643 0.28626 0.04362 1.00000
  F8 F 0.32643 0.21374 0.54362 1.00000
  F9 F 0.83778 0.51746 0.75374 1.00000
  F10 F 0.83778 0.98254 0.25374 1.00000
  F11 F 0.16222 0.48254 0.24626 1.00000
  F12 F 0.16222 0.01746 0.74626 1.00000
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