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KMnAgBr6

Alexandria ALEX

Alex-ID: agm005084658 · Space group: P312 (#149)

Basic Information

Formula
KMnAgBr6
Alex-ID
agm005084658
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
306.15
ų
Cell a
7.0182
Å
Cell b
7.0973
Å
Cell c
7.0973
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnAgBr6
K
1.00 · 11.1%
Mn
1.00 · 11.1%
Ag
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.7416
eV/atom
Corrected total energy
-29.8348
eV
Raw total energy
-29.8348
eV

Electronic Structure

Indirect band gap
0.3397
eV
Direct band gap
0.4242
eV
DOS at Fermi level
2.1506
Total magnetisation
2.9709
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

K2MnBr6 MnBr3 Br AgBr

Computed at

2022-08-07 19:48:13.623595

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: agm005084658).

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 agm005084658
data_agm005084658
_cell_length_a     7.01818
_cell_length_b     7.09726
_cell_length_c     7.09726
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.15143
_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 0.00000 0.33333 0.66667 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.66667 0.33333 1.00000
  Br1 Br 0.70596 0.72795 0.70755 1.00000
  Br2 Br 0.70596 0.29245 0.02039 1.00000
  Br3 Br 0.70596 0.97961 0.27205 1.00000
  Br4 Br 0.29404 0.29245 0.27205 1.00000
  Br5 Br 0.29404 0.72795 0.02039 1.00000
  Br6 Br 0.29404 0.97961 0.70755 1.00000
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