Cs10(Mo2N5)3
Alexandria ALEXAlex-ID: agm005287575 · Space group: R-3c (#167)
Basic Information
Formula
Cs10(Mo2N5)3
Alex-ID
agm005287575
Elements
3
Sites
62
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,479.30
ų
Cell a
12.3113
Å
Cell b
12.3113
Å
Cell c
12.3113
Å
α angle
65.58
°
β angle
65.58
°
γ angle
65.58
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs10(Mo2N5)3
Cs
20.00 · 32.3%
Mo
12.00 · 19.4%
N
30.00 · 48.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.6129
eV/atom
Corrected total energy
-423.6768
eV
Raw total energy
-423.6768
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
9.8717
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
A6B10C15_0_spg167
Decomposition
Cs10(Mo2N5)3
Computed at
2023-03-27 11:08:55.388219
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: agm005287575).
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 agm005287575
data_agm005287575
_cell_length_a 12.31128
_cell_length_b 12.31128
_cell_length_c 12.31128
_cell_angle_alpha 65.57639
_cell_angle_beta 65.57639
_cell_angle_gamma 65.57639
_cell_volume 1479.30407
_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
Cs1 Cs 0.44313 0.55787 0.17324 1.00000
Cs2 Cs 0.17324 0.44313 0.55787 1.00000
Cs3 Cs 0.55787 0.17324 0.44313 1.00000
Cs4 Cs 0.25000 0.42410 0.07590 1.00000
Cs5 Cs 0.07590 0.25000 0.42410 1.00000
Cs6 Cs 0.42410 0.07590 0.25000 1.00000
Cs7 Cs 0.05687 0.32676 0.94213 1.00000
Cs8 Cs 0.94213 0.05687 0.32676 1.00000
Cs9 Cs 0.32676 0.94213 0.05687 1.00000
Cs10 Cs 0.00000 0.00000 0.00000 1.00000
Cs11 Cs 0.67324 0.05787 0.94313 1.00000
Cs12 Cs 0.05787 0.94313 0.67324 1.00000
Cs13 Cs 0.94313 0.67324 0.05787 1.00000
Cs14 Cs 0.57590 0.92410 0.75000 1.00000
Cs15 Cs 0.92410 0.75000 0.57590 1.00000
Cs16 Cs 0.75000 0.57590 0.92410 1.00000
Cs17 Cs 0.44213 0.82676 0.55687 1.00000
Cs18 Cs 0.82676 0.55687 0.44213 1.00000
Cs19 Cs 0.55687 0.44213 0.82676 1.00000
Cs20 Cs 0.50000 0.50000 0.50000 1.00000
Mo1 Mo 0.25494 0.79383 0.39929 1.00000
Mo2 Mo 0.79383 0.39929 0.25494 1.00000
Mo3 Mo 0.39929 0.25494 0.79383 1.00000
Mo4 Mo 0.70617 0.24506 0.10071 1.00000
Mo5 Mo 0.89929 0.29383 0.75494 1.00000
Mo6 Mo 0.24506 0.10071 0.70617 1.00000
Mo7 Mo 0.75494 0.89929 0.29383 1.00000
Mo8 Mo 0.10071 0.70617 0.24506 1.00000
Mo9 Mo 0.29383 0.75494 0.89929 1.00000
Mo10 Mo 0.60071 0.74506 0.20617 1.00000
Mo11 Mo 0.20617 0.60071 0.74506 1.00000
Mo12 Mo 0.74506 0.20617 0.60071 1.00000
N1 N 0.42925 0.76429 0.30543 1.00000
N2 N 0.30543 0.42925 0.76429 1.00000
N3 N 0.76429 0.30543 0.42925 1.00000
N4 N 0.10845 0.54542 0.31034 1.00000
N5 N 0.25000 0.67159 0.82841 1.00000
N6 N 0.54542 0.31034 0.10845 1.00000
N7 N 0.95458 0.39155 0.18966 1.00000
N8 N 0.82841 0.25000 0.67159 1.00000
N9 N 0.31034 0.10845 0.54542 1.00000
N10 N 0.39155 0.18966 0.95458 1.00000
N11 N 0.67159 0.82841 0.25000 1.00000
N12 N 0.18966 0.95458 0.39155 1.00000
N13 N 0.80543 0.26429 0.92925 1.00000
N14 N 0.07075 0.19457 0.73571 1.00000
N15 N 0.73571 0.07075 0.19457 1.00000
N16 N 0.26429 0.92925 0.80543 1.00000
N17 N 0.92925 0.80543 0.26429 1.00000
N18 N 0.19457 0.73571 0.07075 1.00000
N19 N 0.81034 0.04542 0.60845 1.00000
N20 N 0.32841 0.17159 0.75000 1.00000
N21 N 0.60845 0.81034 0.04542 1.00000
N22 N 0.68966 0.89155 0.45458 1.00000
N23 N 0.17159 0.75000 0.32841 1.00000
N24 N 0.04542 0.60845 0.81034 1.00000
N25 N 0.45458 0.68966 0.89155 1.00000
N26 N 0.75000 0.32841 0.17159 1.00000
N27 N 0.89155 0.45458 0.68966 1.00000
N28 N 0.23571 0.69457 0.57075 1.00000
N29 N 0.69457 0.57075 0.23571 1.00000
N30 N 0.57075 0.23571 0.69457 1.00000
