Cs2NaMoC4N7O
Alexandria ALEXAlex-ID: agm005265086 · Space group: Pnma (#62)
Basic Information
Formula
Cs2NaMoC4N7O
Alex-ID
agm005265086
Elements
6
Sites
64
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,367.12
ų
Cell a
15.9415
Å
Cell b
8.0668
Å
Cell c
10.6311
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaMoC4N7O
Cs
8.00 · 12.5%
Na
4.00 · 6.3%
Mo
4.00 · 6.3%
C
16.00 · 25.0%
N
28.00 · 43.8%
O
4.00 · 6.3%
Energy & Stability
Energy above hull
0.2107
eV/atom
Formation energy
-0.4236
eV/atom
Corrected total energy
-472.6453
eV
Raw total energy
-455.7121
eV
Electronic Structure
Indirect band gap
2.5898
eV
Direct band gap
2.6051
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1698
μB
Additional Information
Prototype ID
ABCD2E4F7_3_spg62
Decomposition
CsN6 MoN2 CsCNO Na2CN2 Cs2CN2 C
Computed at
2024-10-20 10:29:57
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: agm005265086).
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 agm005265086
data_agm005265086
_cell_length_a 15.94152
_cell_length_b 8.06677
_cell_length_c 10.63108
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1367.11957
_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 0.86208 0.25000 0.95587 1.00000
Cs2 Cs 0.13792 0.75000 0.04413 1.00000
Cs3 Cs 0.63792 0.75000 0.45587 1.00000
Cs4 Cs 0.36208 0.25000 0.54413 1.00000
Cs5 Cs 0.35451 0.25000 0.07739 1.00000
Cs6 Cs 0.64549 0.75000 0.92261 1.00000
Cs7 Cs 0.14549 0.75000 0.57739 1.00000
Cs8 Cs 0.85451 0.25000 0.42261 1.00000
Na1 Na 0.15114 0.25000 0.84252 1.00000
Na2 Na 0.84886 0.75000 0.15748 1.00000
Na3 Na 0.34886 0.75000 0.34252 1.00000
Na4 Na 0.65114 0.25000 0.65748 1.00000
Mo1 Mo 0.10666 0.25000 0.22327 1.00000
Mo2 Mo 0.89334 0.75000 0.77673 1.00000
Mo3 Mo 0.39334 0.75000 0.72327 1.00000
Mo4 Mo 0.60666 0.25000 0.27673 1.00000
C1 C 0.18996 0.43773 0.30225 1.00000
C2 C 0.81004 0.93773 0.69775 1.00000
C3 C 0.31004 0.56227 0.80225 1.00000
C4 C 0.68996 0.06227 0.19775 1.00000
C5 C 0.81004 0.56227 0.69775 1.00000
C6 C 0.18996 0.06227 0.30225 1.00000
C7 C 0.68996 0.43773 0.19775 1.00000
C8 C 0.31004 0.93773 0.80225 1.00000
C9 C 0.00798 0.43432 0.19655 1.00000
C10 C 0.99202 0.93432 0.80345 1.00000
C11 C 0.49202 0.56568 0.69655 1.00000
C12 C 0.50798 0.06568 0.30345 1.00000
C13 C 0.99202 0.56568 0.80345 1.00000
C14 C 0.00798 0.06568 0.19655 1.00000
C15 C 0.50798 0.43432 0.30345 1.00000
C16 C 0.49202 0.93432 0.69655 1.00000
N1 N 0.23563 0.53551 0.34769 1.00000
N2 N 0.76437 0.03551 0.65231 1.00000
N3 N 0.26437 0.46449 0.84769 1.00000
N4 N 0.73563 0.96449 0.15231 1.00000
N5 N 0.76437 0.46449 0.65231 1.00000
N6 N 0.23563 0.96449 0.34769 1.00000
N7 N 0.73563 0.53551 0.15231 1.00000
N8 N 0.26437 0.03551 0.84769 1.00000
N9 N 0.95322 0.52812 0.17583 1.00000
N10 N 0.04678 0.02812 0.82417 1.00000
N11 N 0.54678 0.47188 0.67583 1.00000
N12 N 0.45322 0.97188 0.32417 1.00000
N13 N 0.04678 0.47188 0.82417 1.00000
N14 N 0.95322 0.97188 0.17583 1.00000
N15 N 0.45322 0.52812 0.32417 1.00000
N16 N 0.54678 0.02812 0.67583 1.00000
N17 N 0.06115 0.25000 0.42814 1.00000
N18 N 0.93885 0.75000 0.57186 1.00000
N19 N 0.43885 0.75000 0.92814 1.00000
N20 N 0.56115 0.25000 0.07186 1.00000
N21 N 0.10842 0.25000 0.51596 1.00000
N22 N 0.89158 0.75000 0.48404 1.00000
N23 N 0.39158 0.75000 0.01596 1.00000
N24 N 0.60842 0.25000 0.98404 1.00000
N25 N 0.15492 0.25000 0.60107 1.00000
N26 N 0.84508 0.75000 0.39893 1.00000
N27 N 0.34508 0.75000 0.10107 1.00000
N28 N 0.65492 0.25000 0.89893 1.00000
O1 O 0.15045 0.25000 0.07286 1.00000
O2 O 0.84955 0.75000 0.92714 1.00000
O3 O 0.34955 0.75000 0.57286 1.00000
O4 O 0.65045 0.25000 0.42714 1.00000
