KMnN2
Alexandria ALEXAlex-ID: agm005231869 · Space group: Pbcm (#57)
Basic Information
Formula
KMnN2
Alex-ID
agm005231869
Elements
3
Sites
64
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
999.48
ų
Cell a
5.6912
Å
Cell b
11.3933
Å
Cell c
15.4143
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KMnN2
K
16.00 · 25.0%
Mn
16.00 · 25.0%
N
32.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4917
eV/atom
Corrected total energy
-450.2976
eV
Raw total energy
-450.2975
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0440
eV
DOS at Fermi level
30.3742
Total magnetisation
0.0004
μB
Additional Information
Prototype ID
ABC2_630_spg61
Decomposition
KMnN2
Computed at
2024-10-15 21:43:45
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: agm005231869).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005231869
data_agm005231869
_cell_length_a 5.69116
_cell_length_b 11.39330
_cell_length_c 15.41431
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 999.48188
_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 0.24946 0.99991 0.43435 1.00000
K2 K 0.74946 0.50009 0.56565 1.00000
K3 K 0.75054 0.49991 0.06565 1.00000
K4 K 0.25054 0.00009 0.93435 1.00000
K5 K 0.75054 0.00009 0.56565 1.00000
K6 K 0.25054 0.49991 0.43435 1.00000
K7 K 0.24946 0.50009 0.93435 1.00000
K8 K 0.74946 0.99991 0.06565 1.00000
K9 K 0.35688 0.25039 0.30837 1.00000
K10 K 0.85688 0.24961 0.69163 1.00000
K11 K 0.64312 0.75039 0.19163 1.00000
K12 K 0.14312 0.74961 0.80837 1.00000
K13 K 0.64312 0.74961 0.69163 1.00000
K14 K 0.14312 0.75039 0.30837 1.00000
K15 K 0.35688 0.24961 0.80837 1.00000
K16 K 0.85688 0.25039 0.19163 1.00000
Mn1 Mn 0.74921 0.00050 0.31444 1.00000
Mn2 Mn 0.24921 0.49950 0.68556 1.00000
Mn3 Mn 0.25079 0.50050 0.18556 1.00000
Mn4 Mn 0.75079 0.99950 0.81444 1.00000
Mn5 Mn 0.25079 0.99950 0.68556 1.00000
Mn6 Mn 0.75079 0.50050 0.31444 1.00000
Mn7 Mn 0.74921 0.49950 0.81444 1.00000
Mn8 Mn 0.24921 0.00050 0.18556 1.00000
Mn9 Mn 0.81636 0.25055 0.44064 1.00000
Mn10 Mn 0.31636 0.24945 0.55936 1.00000
Mn11 Mn 0.18364 0.75055 0.05936 1.00000
Mn12 Mn 0.68364 0.74945 0.94064 1.00000
Mn13 Mn 0.18364 0.74945 0.55936 1.00000
Mn14 Mn 0.68364 0.75055 0.44064 1.00000
Mn15 Mn 0.81636 0.24945 0.94064 1.00000
Mn16 Mn 0.31636 0.25055 0.05936 1.00000
N1 N 0.11194 0.25053 0.47469 1.00000
N2 N 0.61194 0.24947 0.52531 1.00000
N3 N 0.88806 0.75053 0.02531 1.00000
N4 N 0.38806 0.74947 0.97469 1.00000
N5 N 0.88806 0.74947 0.52531 1.00000
N6 N 0.38806 0.75053 0.47469 1.00000
N7 N 0.11194 0.24947 0.97469 1.00000
N8 N 0.61194 0.25053 0.02531 1.00000
N9 N 0.76373 0.37628 0.37998 1.00000
N10 N 0.26373 0.12372 0.62002 1.00000
N11 N 0.23627 0.87628 0.12002 1.00000
N12 N 0.73627 0.62372 0.87998 1.00000
N13 N 0.23627 0.62372 0.62002 1.00000
N14 N 0.73627 0.87628 0.37998 1.00000
N15 N 0.76373 0.12372 0.87998 1.00000
N16 N 0.26373 0.37628 0.12002 1.00000
N17 N 0.76536 0.12587 0.37868 1.00000
N18 N 0.26536 0.37413 0.62132 1.00000
N19 N 0.23464 0.62587 0.12132 1.00000
N20 N 0.73464 0.87413 0.87868 1.00000
N21 N 0.23464 0.87413 0.62132 1.00000
N22 N 0.73464 0.62587 0.37868 1.00000
N23 N 0.76536 0.37413 0.87868 1.00000
N24 N 0.26536 0.12587 0.12132 1.00000
N25 N 0.50240 0.49991 0.24918 1.00000
N26 N 0.00240 0.00009 0.75082 1.00000
N27 N 0.49760 0.99991 0.25082 1.00000
N28 N 0.99760 0.50009 0.74918 1.00000
N29 N 0.49760 0.50009 0.75082 1.00000
N30 N 0.99760 0.99991 0.24918 1.00000
N31 N 0.50240 0.00009 0.74918 1.00000
N32 N 0.00240 0.49991 0.25082 1.00000
