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Mn3AgF12

Alexandria ALEX

Alex-ID: agm076119038 · Space group: P-1 (#2)

Basic Information

Formula
Mn3AgF12
Alex-ID
agm076119038
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
222.69
ų
Cell a
5.1908
Å
Cell b
5.4807
Å
Cell c
7.8518
Å
α angle
85.62
°
β angle
91.00
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3AgF12
Mn
3.00 · 18.8%
Ag
1.00 · 6.3%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-2.4208
eV/atom
Corrected total energy
-86.1386
eV
Raw total energy
-81.0960
eV

Electronic Structure

Indirect band gap
0.1204
eV
Direct band gap
0.1740
eV
DOS at Fermi level
3.3873
Total magnetisation
12.0440
μB

Additional Information

Prototype ID

AB3C12_6_spg1

Decomposition

MnAgF6 MnF3

Computed at

2025-01-14 13:21:30

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: agm076119038).

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 agm076119038
data_agm076119038
_cell_length_a     5.19080
_cell_length_b     5.48074
_cell_length_c     7.85179
_cell_angle_alpha  85.61833
_cell_angle_beta   90.99748
_cell_angle_gamma  89.78831
_cell_volume       222.68945
_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 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  F1 F 0.34568 0.19473 0.05438 1.00000
  F2 F 0.59723 0.51034 0.27380 1.00000
  F3 F 0.40277 0.48966 0.72620 1.00000
  F4 F 0.65432 0.80527 0.94562 1.00000
  F5 F 0.85978 0.01385 0.28679 1.00000
  F6 F 0.20488 0.27397 0.43894 1.00000
  F7 F 0.79512 0.72603 0.56106 1.00000
  F8 F 0.14022 0.98615 0.71321 1.00000
  F9 F 0.18970 0.65839 0.05066 1.00000
  F10 F 0.73613 0.20751 0.56595 1.00000
  F11 F 0.26387 0.79249 0.43405 1.00000
  F12 F 0.81030 0.34161 0.94934 1.00000
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