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KMnAgF6

Alexandria ALEX

Alex-ID: agm077819136 · Space group: P1 (#1)

Basic Information

Formula
KMnAgF6
Alex-ID
agm077819136
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
166.33
ų
Cell a
5.8870
Å
Cell b
5.8318
Å
Cell c
6.5440
Å
α angle
90.64
°
β angle
116.53
°
γ angle
119.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnAgF6
K
1.00 · 11.1%
Mn
1.00 · 11.1%
Ag
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-2.4358
eV/atom
Corrected total energy
-43.5687
eV
Raw total energy
-41.8878
eV

Electronic Structure

Indirect band gap
1.3642
eV
Direct band gap
1.3890
eV
DOS at Fermi level
-0.0012
Total magnetisation
2.8762
μB

Additional Information

Prototype ID

ABCD6_20_spg1

Decomposition

MnAg2F6 K2MnF6

Computed at

2025-01-09 11:38:19

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: agm077819136).

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 agm077819136
data_agm077819136
_cell_length_a     5.88702
_cell_length_b     5.83181
_cell_length_c     6.54397
_cell_angle_alpha  90.64485
_cell_angle_beta   116.53204
_cell_angle_gamma  119.81844
_cell_volume       166.32562
_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
  K1 K 0.89591 0.68375 0.02541 1.00000
  Mn1 Mn 0.88856 0.18194 0.51400 1.00000
  Ag1 Ag 0.48134 0.48053 0.41064 1.00000
  F1 F 0.48547 0.08193 0.32536 1.00000
  F2 F 0.97074 0.48267 0.70038 1.00000
  F3 F 0.79401 0.97075 0.70658 1.00000
  F4 F 0.98635 0.38021 0.31122 1.00000
  F5 F 0.78056 0.86638 0.31658 1.00000
  F6 F 0.29376 0.29513 0.68984 1.00000
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