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KMnN

Alexandria ALEX

Alex-ID: agm005513360 · Space group: Pnma (#62)

Basic Information

Formula
KMnN
Alex-ID
agm005513360
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
245.41
ų
Cell a
10.1955
Å
Cell b
3.6065
Å
Cell c
6.6741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnN
K
4.00 · 33.3%
Mn
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1655
eV/atom
Formation energy
-0.1938
eV/atom
Corrected total energy
-75.2226
eV
Raw total energy
-75.2226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
5.3782
Total magnetisation
6.4784
μB

Additional Information

Prototype ID

ABC_213_spg62

Decomposition

K3(MnN2)2 Mn2N K

Computed at

2023-04-21 08:06:13

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: agm005513360).

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 agm005513360
data_agm005513360
_cell_length_a     10.19551
_cell_length_b     3.60652
_cell_length_c     6.67407
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.40743
_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 0.67373 0.25000 0.94179 1.00000
  K2 K 0.17373 0.25000 0.55821 1.00000
  K3 K 0.32627 0.75000 0.05821 1.00000
  K4 K 0.82627 0.75000 0.44179 1.00000
  Mn1 Mn 0.53024 0.25000 0.39561 1.00000
  Mn2 Mn 0.03024 0.25000 0.10439 1.00000
  Mn3 Mn 0.46976 0.75000 0.60439 1.00000
  Mn4 Mn 0.96976 0.75000 0.89561 1.00000
  N1 N 0.95457 0.25000 0.84373 1.00000
  N2 N 0.45457 0.25000 0.65627 1.00000
  N3 N 0.04543 0.75000 0.15627 1.00000
  N4 N 0.54543 0.75000 0.34373 1.00000
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