KCa2(MoN2)3
Alexandria ALEXAlex-ID: agm044147741 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Mo15N16 K19(Mo2N5)6 Ca3MoN4 MoN
2024-08-08 02:17:11.693624
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044147741).
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
@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…
# CIF generated by HEAS from Alexandria entry agm044147741
data_agm044147741
_cell_length_a 7.49201
_cell_length_b 7.49201
_cell_length_c 6.77046
_cell_angle_alpha 69.69249
_cell_angle_beta 69.69249
_cell_angle_gamma 23.99492
_cell_volume 144.48554
_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 0.50000 0.50000 0.50000 1.00000
Ca1 Ca 0.16394 0.16394 0.18502 1.00000
Ca2 Ca 0.83606 0.83606 0.81498 1.00000
Mo1 Mo 0.50000 0.50000 0.00000 1.00000
Mo2 Mo 0.16025 0.16025 0.69212 1.00000
Mo3 Mo 0.83975 0.83975 0.30788 1.00000
N1 N 0.68215 0.68215 0.45434 1.00000
N2 N 0.33748 0.33748 0.09130 1.00000
N3 N 0.31785 0.31785 0.54566 1.00000
N4 N 0.01074 0.01074 0.78045 1.00000
N5 N 0.98926 0.98926 0.21955 1.00000
N6 N 0.66253 0.66253 0.90870 1.00000
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