CsK5(MoN3)2
Alexandria ALEXAlex-ID: agm020256337 · Space group: P2_1/m (#11)
Basic Information
Formula
CsK5(MoN3)2
Alex-ID
agm020256337
Elements
4
Sites
56
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
1,198.06
ų
Cell a
11.8563
Å
Cell b
10.1165
Å
Cell c
9.9885
Å
α angle
90.19
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsK5(MoN3)2
Cs
4.00 · 7.1%
K
20.00 · 35.7%
Mo
8.00 · 14.3%
N
24.00 · 42.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5228
eV/atom
Corrected total energy
-332.2523
eV
Raw total energy
-332.2523
eV
Electronic Structure
Indirect band gap
1.3899
eV
Direct band gap
1.3947
eV
DOS at Fermi level
-0.0017
Total magnetisation
0.3294
μB
Additional Information
Prototype ID
AB2C5D6_42_spg11
Decomposition
CsK5(MoN3)2
Computed at
2024-11-08 09:43:47.708204
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: agm020256337).
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 agm020256337
data_agm020256337
_cell_length_a 11.85627
_cell_length_b 10.11651
_cell_length_c 9.98850
_cell_angle_alpha 90.18966
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1198.05542
_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 0.25000 0.92261 0.85135 1.00000
Cs2 Cs 0.25000 0.82795 0.40227 1.00000
Cs3 Cs 0.75000 0.17205 0.59773 1.00000
Cs4 Cs 0.75000 0.07739 0.14865 1.00000
K1 K 0.98738 0.87536 0.62614 1.00000
K2 K 0.51262 0.87536 0.62614 1.00000
K3 K 0.00383 0.62492 0.87628 1.00000
K4 K 0.49617 0.62492 0.87628 1.00000
K5 K 0.48626 0.37464 0.62489 1.00000
K6 K 0.51988 0.12342 0.87449 1.00000
K7 K 0.51374 0.62536 0.37511 1.00000
K8 K 0.48012 0.87658 0.12551 1.00000
K9 K 0.98626 0.62536 0.37511 1.00000
K10 K 0.01262 0.12464 0.37386 1.00000
K11 K 0.01374 0.37464 0.62489 1.00000
K12 K 0.50383 0.37508 0.12372 1.00000
K13 K 0.75000 0.72083 0.12428 1.00000
K14 K 0.75000 0.52806 0.62528 1.00000
K15 K 0.48738 0.12464 0.37386 1.00000
K16 K 0.98012 0.12342 0.87449 1.00000
K17 K 0.25000 0.27917 0.87572 1.00000
K18 K 0.99617 0.37508 0.12372 1.00000
K19 K 0.25000 0.47194 0.37472 1.00000
K20 K 0.01988 0.87658 0.12551 1.00000
Mo1 Mo 0.25000 0.56213 0.07160 1.00000
Mo2 Mo 0.75000 0.80915 0.82185 1.00000
Mo3 Mo 0.25000 0.19085 0.17815 1.00000
Mo4 Mo 0.75000 0.81124 0.43068 1.00000
Mo5 Mo 0.75000 0.43744 0.31870 1.00000
Mo6 Mo 0.75000 0.43787 0.92840 1.00000
Mo7 Mo 0.25000 0.18876 0.56932 1.00000
Mo8 Mo 0.25000 0.56256 0.68130 1.00000
N1 N 0.37662 0.11025 0.63877 1.00000
N2 N 0.75000 0.62374 0.87445 1.00000
N3 N 0.12338 0.11025 0.63877 1.00000
N4 N 0.37692 0.63693 0.14380 1.00000
N5 N 0.62399 0.35901 0.38908 1.00000
N6 N 0.87692 0.36307 0.85620 1.00000
N7 N 0.37749 0.11664 0.10605 1.00000
N8 N 0.25000 0.18263 0.37387 1.00000
N9 N 0.75000 0.43094 0.12372 1.00000
N10 N 0.12308 0.63693 0.14380 1.00000
N11 N 0.62308 0.36307 0.85620 1.00000
N12 N 0.25000 0.56906 0.87628 1.00000
N13 N 0.87662 0.88975 0.36123 1.00000
N14 N 0.12399 0.64099 0.61092 1.00000
N15 N 0.25000 0.37626 0.12555 1.00000
N16 N 0.75000 0.81737 0.62613 1.00000
N17 N 0.87749 0.88336 0.89395 1.00000
N18 N 0.75000 0.62471 0.37509 1.00000
N19 N 0.87601 0.35901 0.38908 1.00000
N20 N 0.25000 0.37529 0.62491 1.00000
N21 N 0.12251 0.11664 0.10605 1.00000
N22 N 0.62338 0.88975 0.36123 1.00000
N23 N 0.62251 0.88336 0.89395 1.00000
N24 N 0.37601 0.64099 0.61092 1.00000
