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KMnNi

Alexandria ALEX

Alex-ID: agm003085372 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
KMnNi
Alex-ID
agm003085372
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.48
ų
Cell a
11.5574
Å
Cell b
3.8252
Å
Cell c
3.8253
Å
α angle
119.98
°
β angle
89.47
°
γ angle
82.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnNi
Ni
2.00 · 33.3%
K
2.00 · 33.3%
Mn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4980
eV/atom
Formation energy
0.4271
eV/atom
Corrected total energy
-29.5489
eV
Raw total energy
-29.5489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
4.8235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

K Mn3Ni5 Mn

Computed at

2015-05-09 23:51:22

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: agm003085372).

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 agm003085372
data_agm003085372
_cell_length_a     11.55735
_cell_length_b     3.82515
_cell_length_c     3.82535
_cell_angle_alpha  119.98287
_cell_angle_beta   89.47242
_cell_angle_gamma  82.06772
_cell_volume       144.47655
_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
  Ni1 Ni 0.86907 0.47933 0.16056 1.00000
  Ni2 Ni 0.65835 0.60008 0.22687 1.00000
  K1 K 0.07047 0.02939 0.42972 1.00000
  K2 K 0.45694 0.05006 0.95701 1.00000
  Mn1 Mn 0.76512 0.87225 0.85996 1.00000
  Mn2 Mn 0.76227 0.20720 0.52753 1.00000
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