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KMn2In9

Alexandria ALEX

Alex-ID: agm012162182 · Space group: C2/m (#12)

Basic Information

Formula
KMn2In9
Alex-ID
agm012162182
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.20
ų
Cell a
4.3323
Å
Cell b
7.0157
Å
Cell c
11.0326
Å
α angle
83.01
°
β angle
90.06
°
γ angle
71.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMn2In9
K
1.00 · 8.3%
Mn
2.00 · 16.7%
In
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
0.1191
eV/atom
Corrected total energy
-42.9390
eV
Raw total energy
-42.9390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
5.5451
Total magnetisation
7.0278
μB

Additional Information

Prototype ID

AB2C9_36_spg12

Decomposition

In Mn KIn4

Computed at

2024-05-29 15:25:20.622927

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: agm012162182).

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 agm012162182
data_agm012162182
_cell_length_a     4.33232
_cell_length_b     7.01572
_cell_length_c     11.03255
_cell_angle_alpha  83.01277
_cell_angle_beta   90.06286
_cell_angle_gamma  71.41675
_cell_volume       315.20038
_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 0.99983 1.00000 0.00007 1.00000
  Mn1 Mn 0.33411 0.33321 0.50033 1.00000
  Mn2 Mn 0.66596 0.66674 0.49982 1.00000
  In1 In 0.71250 0.57216 0.90087 1.00000
  In2 In 0.28713 0.42782 0.09927 1.00000
  In3 In 0.00008 0.99996 0.50008 1.00000
  In4 In 0.51739 0.96716 0.71846 1.00000
  In5 In 0.18795 0.62055 0.68391 1.00000
  In6 In 0.84889 0.30243 0.69188 1.00000
  In7 In 0.48267 0.03282 0.28169 1.00000
  In8 In 0.15114 0.69753 0.30826 1.00000
  In9 In 0.81203 0.37939 0.31624 1.00000
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