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KBaMn2F8

Alexandria ALEX

Alex-ID: agm004882233 · Space group: P-3 (#147)

Basic Information

Formula
KBaMn2F8
Alex-ID
agm004882233
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
263.00
ų
Cell a
6.0320
Å
Cell b
6.0320
Å
Cell c
8.3466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaMn2F8
K
1.00 · 8.3%
Ba
1.00 · 8.3%
Mn
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2518
eV/atom
Formation energy
-3.0226
eV/atom
Corrected total energy
-68.9991
eV
Raw total energy
-65.6374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6804
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

ABC2D8_325_spg164

Decomposition

KMnF4 BaF2 MnF2

Computed at

2022-12-20 09:22:43.274264

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: agm004882233).

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 agm004882233
data_agm004882233
_cell_length_a     6.03196
_cell_length_b     6.03196
_cell_length_c     8.34660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       263.00062
_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 0.00000 0.00000 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.66667 0.33333 0.17431 1.00000
  Mn2 Mn 0.33333 0.66667 0.82569 1.00000
  F1 F 0.33333 0.66667 0.05444 1.00000
  F2 F 0.33136 0.17993 0.27118 1.00000
  F3 F 0.82007 0.15143 0.27118 1.00000
  F4 F 0.66667 0.33333 0.94556 1.00000
  F5 F 0.17993 0.84857 0.72882 1.00000
  F6 F 0.66864 0.82007 0.72882 1.00000
  F7 F 0.15143 0.33136 0.72882 1.00000
  F8 F 0.84857 0.66864 0.27118 1.00000
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