Navigation

HEAS Data Platform · Materials Science Database

K3(MnN2)2

Alexandria ALEX

Alex-ID: agm005651497 · Space group: Imma (#74)

Basic Information

Formula
K3(MnN2)2
Alex-ID
agm005651497
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
352.41
ų
Cell a
5.7638
Å
Cell b
7.8972
Å
Cell c
9.1563
Å
α angle
115.55
°
β angle
108.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(MnN2)2
K
6.00 · 33.3%
Mn
4.00 · 22.2%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4497
eV/atom
Corrected total energy
-115.0054
eV
Raw total energy
-115.0054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
6.1941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_727_spg74

Decomposition

K3(MnN2)2

Computed at

2023-06-27 20:20:41.030295

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: agm005651497).

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 agm005651497
data_agm005651497
_cell_length_a     5.76379
_cell_length_b     7.89725
_cell_length_c     9.15635
_cell_angle_alpha  115.54650
_cell_angle_beta   108.34525
_cell_angle_gamma  90.00002
_cell_volume       352.41041
_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 0.10184 0.53713 0.20367 1.00000
  K2 K 0.39816 0.83346 0.79633 1.00000
  K3 K 0.89816 0.46287 0.79633 1.00000
  K4 K 0.60184 0.16654 0.20367 1.00000
  K5 K 0.75000 0.80444 0.50000 1.00000
  K6 K 0.25000 0.19556 0.50000 1.00000
  Mn1 Mn 0.46577 0.33136 0.93153 1.00000
  Mn2 Mn 0.03423 0.89982 0.06847 1.00000
  Mn3 Mn 0.53423 0.66864 0.06847 1.00000
  Mn4 Mn 0.96577 0.10018 0.93153 1.00000
  N1 N 0.57809 0.49963 0.15617 1.00000
  N2 N 0.92191 0.84345 0.84383 1.00000
  N3 N 0.42191 0.50037 0.84383 1.00000
  N4 N 0.07809 0.15655 0.15617 1.00000
  N5 N 0.18961 0.18961 0.87921 1.00000
  N6 N 0.31039 0.81039 0.12079 1.00000
  N7 N 0.81039 0.81039 0.12079 1.00000
  N8 N 0.68961 0.18961 0.87921 1.00000
Get direct link