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Cs2MoN(Cl2O)2

Alexandria ALEX

Alex-ID: agm005237374 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Cs2MoN(Cl2O)2
Alex-ID
agm005237374
Elements
5
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
576.83
ų
Cell a
8.9515
Å
Cell b
7.4111
Å
Cell c
9.3449
Å
α angle
68.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MoN(Cl2O)2
Cs
4.00 · 20.0%
Mo
2.00 · 10.0%
N
2.00 · 10.0%
Cl
8.00 · 40.0%
O
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2080
eV/atom
Formation energy
-1.5886
eV/atom
Corrected total energy
-102.6282
eV
Raw total energy
-92.7571
eV

Electronic Structure

Indirect band gap
1.0511
eV
Direct band gap
1.0631
eV
DOS at Fermi level
-0.0316
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D2E4_22_spg11

Decomposition

CsNCl Cs2MoCl5O N2Cl Cs2Mo3O10 CsNO3

Computed at

2023-05-08 09:21:41.761164

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: agm005237374).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005237374
data_agm005237374
_cell_length_a     8.95148
_cell_length_b     7.41111
_cell_length_c     9.34495
_cell_angle_alpha  68.50494
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       576.83012
_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 0.28033 0.94316 1.00000
  Cs2 Cs 0.75000 0.71967 0.05684 1.00000
  Cs3 Cs 0.25000 0.95925 0.53689 1.00000
  Cs4 Cs 0.75000 0.04075 0.46311 1.00000
  Mo1 Mo 0.25000 0.60652 0.27759 1.00000
  Mo2 Mo 0.75000 0.39348 0.72241 1.00000
  N1 N 0.25000 0.72223 0.03379 1.00000
  N2 N 0.75000 0.27777 0.96622 1.00000
  Cl1 Cl 0.44295 0.37688 0.26040 1.00000
  Cl2 Cl 0.55514 0.13989 0.75738 1.00000
  Cl3 Cl 0.05705 0.37688 0.26040 1.00000
  Cl4 Cl 0.94486 0.13989 0.75738 1.00000
  Cl5 Cl 0.55705 0.62312 0.73960 1.00000
  Cl6 Cl 0.44486 0.86011 0.24262 1.00000
  Cl7 Cl 0.94295 0.62312 0.73960 1.00000
  Cl8 Cl 0.05514 0.86011 0.24262 1.00000
  O1 O 0.25000 0.83508 0.90303 1.00000
  O2 O 0.75000 0.16492 0.09697 1.00000
  O3 O 0.25000 0.54143 0.47618 1.00000
  O4 O 0.75000 0.45857 0.52382 1.00000
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