KMoN2
Alexandria ALEXAlex-ID: agm005272197 · Space group: Pbca (#61)
Basic Information
Formula
KMoN2
Alex-ID
agm005272197
Elements
3
Sites
64
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,175.35
ų
Cell a
5.8409
Å
Cell b
11.8299
Å
Cell c
17.0101
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KMoN2
K
16.00 · 25.0%
Mo
16.00 · 25.0%
N
32.00 · 50.0%
Energy & Stability
Energy above hull
0.0065
eV/atom
Formation energy
-0.5906
eV/atom
Corrected total energy
-483.2121
eV
Raw total energy
-483.2121
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
22.9276
Total magnetisation
-0.0002
μB
Additional Information
Prototype ID
ABC2_401_spg61
Decomposition
K19(Mo2N5)6 MoN2 Mo15N16
Computed at
2023-01-01 22:41:51.445680
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: agm005272197).
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 agm005272197
data_agm005272197
_cell_length_a 5.84092
_cell_length_b 11.82989
_cell_length_c 17.01006
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1175.35006
_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 0.25526 0.00100 0.43801 1.00000
K2 K 0.75526 0.49900 0.56199 1.00000
K3 K 0.74474 0.50100 0.06199 1.00000
K4 K 0.24474 0.99900 0.93801 1.00000
K5 K 0.74474 0.99900 0.56199 1.00000
K6 K 0.24474 0.50100 0.43801 1.00000
K7 K 0.25526 0.49900 0.93801 1.00000
K8 K 0.75526 0.00100 0.06199 1.00000
K9 K 0.25723 0.25248 0.31374 1.00000
K10 K 0.75723 0.24752 0.68626 1.00000
K11 K 0.74277 0.75248 0.18626 1.00000
K12 K 0.24277 0.74752 0.81374 1.00000
K13 K 0.74277 0.74752 0.68626 1.00000
K14 K 0.24277 0.75248 0.31374 1.00000
K15 K 0.25723 0.24752 0.81374 1.00000
K16 K 0.75723 0.25248 0.18626 1.00000
Mo1 Mo 0.77441 0.00251 0.30901 1.00000
Mo2 Mo 0.27441 0.49749 0.69099 1.00000
Mo3 Mo 0.22559 0.50251 0.19099 1.00000
Mo4 Mo 0.72559 0.99749 0.80901 1.00000
Mo5 Mo 0.22559 0.99749 0.69099 1.00000
Mo6 Mo 0.72559 0.50251 0.30901 1.00000
Mo7 Mo 0.77441 0.49749 0.80901 1.00000
Mo8 Mo 0.27441 0.00251 0.19099 1.00000
Mo9 Mo 0.75148 0.25335 0.43610 1.00000
Mo10 Mo 0.25148 0.24665 0.56390 1.00000
Mo11 Mo 0.24852 0.75335 0.06390 1.00000
Mo12 Mo 0.74852 0.74665 0.93610 1.00000
Mo13 Mo 0.24852 0.74665 0.56390 1.00000
Mo14 Mo 0.74852 0.75335 0.43610 1.00000
Mo15 Mo 0.75148 0.24665 0.93610 1.00000
Mo16 Mo 0.25148 0.25335 0.06390 1.00000
N1 N 0.00736 0.29774 0.49889 1.00000
N2 N 0.50736 0.20226 0.50111 1.00000
N3 N 0.99264 0.79774 0.00111 1.00000
N4 N 0.49264 0.70226 0.99889 1.00000
N5 N 0.99264 0.70226 0.50111 1.00000
N6 N 0.49264 0.79774 0.49889 1.00000
N7 N 0.00736 0.20226 0.99889 1.00000
N8 N 0.50736 0.29774 0.00111 1.00000
N9 N 0.65066 0.37804 0.37469 1.00000
N10 N 0.15066 0.12196 0.62531 1.00000
N11 N 0.34934 0.87804 0.12531 1.00000
N12 N 0.84934 0.62196 0.87469 1.00000
N13 N 0.34934 0.62196 0.62531 1.00000
N14 N 0.84934 0.87804 0.37469 1.00000
N15 N 0.65066 0.12196 0.87469 1.00000
N16 N 0.15066 0.37804 0.12531 1.00000
N17 N 0.84198 0.13730 0.36535 1.00000
N18 N 0.34198 0.36270 0.63465 1.00000
N19 N 0.15802 0.63730 0.13465 1.00000
N20 N 0.65802 0.86270 0.86535 1.00000
N21 N 0.15802 0.86270 0.63465 1.00000
N22 N 0.65802 0.63730 0.36535 1.00000
N23 N 0.84198 0.36270 0.86535 1.00000
N24 N 0.34198 0.13730 0.13465 1.00000
N25 N 0.54158 0.49709 0.21546 1.00000
N26 N 0.04158 0.00291 0.78454 1.00000
N27 N 0.45842 0.99709 0.28454 1.00000
N28 N 0.95842 0.50291 0.71546 1.00000
N29 N 0.45842 0.50291 0.78454 1.00000
N30 N 0.95842 0.99709 0.21546 1.00000
N31 N 0.54158 0.00291 0.71546 1.00000
N32 N 0.04158 0.49709 0.28454 1.00000
