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KSmMnN3

Alexandria ALEX

Alex-ID: agm005030751 · Space group: C2/m (#12)

Basic Information

Formula
KSmMnN3
Alex-ID
agm005030751
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.41
ų
Cell a
3.7063
Å
Cell b
6.9541
Å
Cell c
7.8192
Å
α angle
104.69
°
β angle
90.00
°
γ angle
105.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSmMnN3
K
2.00 · 16.7%
Sm
2.00 · 16.7%
Mn
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3317
eV/atom
Formation energy
-0.5514
eV/atom
Corrected total energy
-84.3217
eV
Raw total energy
-84.3217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0410
eV
DOS at Fermi level
4.1902
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABCD3_608_spg12

Decomposition

KMnN2 SmN

Computed at

2022-07-08 19:07:19.923683

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: agm005030751).

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 agm005030751
data_agm005030751
_cell_length_a     3.70634
_cell_length_b     6.95410
_cell_length_c     7.81925
_cell_angle_alpha  104.68592
_cell_angle_beta   90.00000
_cell_angle_gamma  105.45525
_cell_volume       187.40736
_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 0.36482 0.72964 0.92670 1.00000
  K2 K 0.63518 0.27036 0.07330 1.00000
  Sm1 Sm 0.66093 0.32186 0.58275 1.00000
  Sm2 Sm 0.33907 0.67814 0.41725 1.00000
  Mn1 Mn 0.00305 0.00610 0.33465 1.00000
  Mn2 Mn 0.99695 0.99390 0.66535 1.00000
  N1 N 0.87471 0.74942 0.21298 1.00000
  N2 N 0.84555 0.69109 0.62864 1.00000
  N3 N 0.51144 0.02289 0.33462 1.00000
  N4 N 0.15445 0.30891 0.37136 1.00000
  N5 N 0.48856 0.97711 0.66538 1.00000
  N6 N 0.12529 0.25058 0.78702 1.00000
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