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KMn4Bi3

Alexandria ALEX

Alex-ID: agm002374909 · Space group: P4/mmm (#123)

Basic Information

Formula
KMn4Bi3
Alex-ID
agm002374909
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
197.63
ų
Cell a
4.0203
Å
Cell b
4.0203
Å
Cell c
12.2273
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMn4Bi3
K
1.00 · 12.5%
Mn
4.00 · 50.0%
Bi
3.00 · 37.5%

Energy & Stability

Energy above hull
0.4878
eV/atom
Formation energy
0.3592
eV/atom
Corrected total energy
-46.5499
eV
Raw total energy
-46.5499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4827
Total magnetisation
12.2187
μB

Additional Information

Prototype ID

AB3C4_49_spg123

Decomposition

KBi2 Bi Mn

Computed at

2019-06-11 13:59:35

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: agm002374909).

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 agm002374909
data_agm002374909
_cell_length_a     4.02030
_cell_length_b     4.02030
_cell_length_c     12.22732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.62797
_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 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.15785 1.00000
  Mn2 Mn 0.00000 0.50000 0.84215 1.00000
  Mn3 Mn 0.50000 0.00000 0.84215 1.00000
  Mn4 Mn 0.50000 0.00000 0.15785 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.31153 1.00000
  Bi3 Bi 0.50000 0.50000 0.68847 1.00000
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