Na15Mo7N19
Alexandria ALEXAlex-ID: agm005256064 · Space group: P-1 (#2)
Basic Information
Formula
Na15Mo7N19
Alex-ID
agm005256064
Elements
3
Sites
82
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,342.37
ų
Cell a
6.2428
Å
Cell b
11.7453
Å
Cell c
18.8153
Å
α angle
91.62
°
β angle
93.65
°
γ angle
102.60
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na15Mo7N19
Na
30.00 · 36.6%
Mo
14.00 · 17.1%
N
38.00 · 46.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5587
eV/atom
Corrected total energy
-539.2156
eV
Raw total energy
-539.2156
eV
Electronic Structure
Indirect band gap
1.3765
eV
Direct band gap
1.3808
eV
DOS at Fermi level
-0.0044
Total magnetisation
0.1321
μB
Additional Information
Prototype ID
A7B15C19_0_spg2
Decomposition
Na15Mo7N19
Computed at
2023-05-01 16:20:32.461118
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: agm005256064).
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 agm005256064
data_agm005256064
_cell_length_a 6.24283
_cell_length_b 11.74526
_cell_length_c 18.81528
_cell_angle_alpha 91.61866
_cell_angle_beta 93.65436
_cell_angle_gamma 102.60254
_cell_volume 1342.36867
_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
Na1 Na 0.54191 0.62273 0.44912 1.00000
Na2 Na 0.45809 0.37727 0.55088 1.00000
Na3 Na 0.54893 0.14892 0.63770 1.00000
Na4 Na 0.45107 0.85108 0.36230 1.00000
Na5 Na 0.73902 0.99812 0.19374 1.00000
Na6 Na 0.26098 0.00188 0.80626 1.00000
Na7 Na 0.91397 0.01927 0.36638 1.00000
Na8 Na 0.08603 0.98073 0.63362 1.00000
Na9 Na 0.86438 0.76672 0.29577 1.00000
Na10 Na 0.13562 0.23328 0.70423 1.00000
Na11 Na 0.82267 0.16103 0.83456 1.00000
Na12 Na 0.17733 0.83897 0.16544 1.00000
Na13 Na 0.89586 0.91041 0.91555 1.00000
Na14 Na 0.10414 0.08959 0.08445 1.00000
Na15 Na 0.69443 0.11025 0.99503 1.00000
Na16 Na 0.30557 0.88975 0.00497 1.00000
Na17 Na 0.67117 0.92136 0.52044 1.00000
Na18 Na 0.32883 0.07864 0.47956 1.00000
Na19 Na 0.65907 0.47545 0.29642 1.00000
Na20 Na 0.34093 0.52455 0.70358 1.00000
Na21 Na 0.96023 0.35608 0.00543 1.00000
Na22 Na 0.03977 0.64392 0.99457 1.00000
Na23 Na 0.89347 0.68998 0.80339 1.00000
Na24 Na 0.10653 0.31002 0.19661 1.00000
Na25 Na 0.69448 0.23017 0.39391 1.00000
Na26 Na 0.30552 0.76983 0.60609 1.00000
Na27 Na 0.56891 0.36965 0.83723 1.00000
Na28 Na 0.43109 0.63035 0.16277 1.00000
Na29 Na 0.00000 0.50000 0.50000 1.00000
Na30 Na 0.50000 0.50000 0.00000 1.00000
Mo1 Mo 0.58729 0.24831 0.13159 1.00000
Mo2 Mo 0.41271 0.75169 0.86841 1.00000
Mo3 Mo 0.79308 0.41132 0.69326 1.00000
Mo4 Mo 0.20692 0.58868 0.30674 1.00000
Mo5 Mo 0.73911 0.66734 0.61417 1.00000
Mo6 Mo 0.26089 0.33266 0.38583 1.00000
Mo7 Mo 0.03911 0.76719 0.45883 1.00000
Mo8 Mo 0.96089 0.23281 0.54117 1.00000
Mo9 Mo 0.90298 0.54167 0.14347 1.00000
Mo10 Mo 0.09702 0.45833 0.85653 1.00000
Mo11 Mo 0.67224 0.91997 0.72306 1.00000
Mo12 Mo 0.32776 0.08003 0.27694 1.00000
Mo13 Mo 0.70067 0.78255 0.05594 1.00000
Mo14 Mo 0.29933 0.21745 0.94406 1.00000
N1 N 0.80988 0.17697 0.12243 1.00000
N2 N 0.19012 0.82303 0.87757 1.00000
N3 N 0.87623 0.33902 0.61187 1.00000
N4 N 0.12377 0.66098 0.38813 1.00000
N5 N 0.57607 0.03660 0.30757 1.00000
N6 N 0.42393 0.96340 0.69243 1.00000
N7 N 0.62561 0.83486 0.81098 1.00000
N8 N 0.37439 0.16514 0.18902 1.00000
N9 N 0.70289 0.40506 0.17079 1.00000
N10 N 0.29711 0.59494 0.82921 1.00000
N11 N 0.53636 0.40505 0.41756 1.00000
N12 N 0.46364 0.59495 0.58244 1.00000
N13 N 0.71952 0.12457 0.50921 1.00000
N14 N 0.28048 0.87543 0.49079 1.00000
N15 N 0.92604 0.67564 0.53821 1.00000
N16 N 0.07396 0.32436 0.46179 1.00000
N17 N 0.96654 0.88225 0.05425 1.00000
N18 N 0.03346 0.11775 0.94575 1.00000
N19 N 0.82384 0.83287 0.42052 1.00000
N20 N 0.17616 0.16713 0.57948 1.00000
N21 N 0.74629 0.82091 0.64607 1.00000
N22 N 0.25371 0.17909 0.35393 1.00000
N23 N 0.88652 0.49464 0.90728 1.00000
N24 N 0.11348 0.50536 0.09272 1.00000
N25 N 0.55448 0.75546 0.96104 1.00000
N26 N 0.44552 0.24454 0.03896 1.00000
N27 N 0.74354 0.63023 0.08696 1.00000
N28 N 0.25646 0.36977 0.91304 1.00000
N29 N 0.89894 0.04581 0.73734 1.00000
N30 N 0.10106 0.95419 0.26266 1.00000
N31 N 0.03828 0.63220 0.22658 1.00000
N32 N 0.96172 0.36780 0.77342 1.00000
N33 N 0.83671 0.57720 0.68918 1.00000
N34 N 0.16329 0.42280 0.31082 1.00000
N35 N 0.50963 0.35170 0.70435 1.00000
N36 N 0.49037 0.64830 0.29565 1.00000
N37 N 0.52201 0.83800 0.11383 1.00000
N38 N 0.47799 0.16200 0.88617 1.00000
