Cs3CoNCl4O3
Alexandria ALEXAlex-ID: agm010529982 · Space group: Pnma (#62)
Basic Information
Formula
Cs3CoNCl4O3
Alex-ID
agm010529982
Elements
5
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,427.05
ų
Cell a
9.9497
Å
Cell b
10.7444
Å
Cell c
13.3490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3CoNCl4O3
Cs
12.00 · 25.0%
Co
4.00 · 8.3%
N
4.00 · 8.3%
Cl
16.00 · 33.3%
O
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.7362
eV/atom
Corrected total energy
-233.4804
eV
Raw total energy
-217.5570
eV
Electronic Structure
Indirect band gap
2.9850
eV
Direct band gap
2.9888
eV
DOS at Fermi level
0.0000
Total magnetisation
11.4537
μB
Additional Information
Prototype ID
ABC3D3E4_0_spg62
Decomposition
Cs3CoNCl4O3
Computed at
2024-12-25 07:20:34
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: agm010529982).
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 agm010529982
data_agm010529982
_cell_length_a 9.94969
_cell_length_b 10.74437
_cell_length_c 13.34902
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1427.05270
_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 0.38678 0.49373 0.17838 1.00000
Cs2 Cs 0.38678 0.00627 0.17838 1.00000
Cs3 Cs 0.61322 0.99373 0.82162 1.00000
Cs4 Cs 0.61322 0.50627 0.82162 1.00000
Cs5 Cs 0.08743 0.25000 0.97191 1.00000
Cs6 Cs 0.11322 0.99373 0.67838 1.00000
Cs7 Cs 0.88678 0.00627 0.32162 1.00000
Cs8 Cs 0.41257 0.75000 0.47191 1.00000
Cs9 Cs 0.91257 0.75000 0.02809 1.00000
Cs10 Cs 0.11322 0.50627 0.67838 1.00000
Cs11 Cs 0.58743 0.25000 0.52809 1.00000
Cs12 Cs 0.88678 0.49373 0.32162 1.00000
Co1 Co 0.68393 0.25000 0.09170 1.00000
Co2 Co 0.81607 0.75000 0.59170 1.00000
Co3 Co 0.18393 0.25000 0.40830 1.00000
Co4 Co 0.31607 0.75000 0.90830 1.00000
N1 N 0.83983 0.25000 0.77388 1.00000
N2 N 0.33983 0.25000 0.72612 1.00000
N3 N 0.16017 0.75000 0.22612 1.00000
N4 N 0.66017 0.75000 0.27388 1.00000
Cl1 Cl 0.63435 0.25000 0.26085 1.00000
Cl2 Cl 0.80031 0.07151 0.05589 1.00000
Cl3 Cl 0.01398 0.75000 0.50185 1.00000
Cl4 Cl 0.69969 0.92849 0.55589 1.00000
Cl5 Cl 0.13435 0.25000 0.23915 1.00000
Cl6 Cl 0.30031 0.42849 0.44411 1.00000
Cl7 Cl 0.36565 0.75000 0.73915 1.00000
Cl8 Cl 0.69969 0.57151 0.55589 1.00000
Cl9 Cl 0.30031 0.07151 0.44411 1.00000
Cl10 Cl 0.19969 0.92849 0.94411 1.00000
Cl11 Cl 0.51398 0.75000 0.99815 1.00000
Cl12 Cl 0.98602 0.25000 0.49815 1.00000
Cl13 Cl 0.86565 0.75000 0.76085 1.00000
Cl14 Cl 0.48602 0.25000 0.00185 1.00000
Cl15 Cl 0.19969 0.57151 0.94411 1.00000
Cl16 Cl 0.80031 0.42849 0.05589 1.00000
O1 O 0.89783 0.14763 0.79291 1.00000
O2 O 0.10217 0.64763 0.20709 1.00000
O3 O 0.89783 0.35237 0.79291 1.00000
O4 O 0.22169 0.25000 0.76224 1.00000
O5 O 0.77831 0.75000 0.23776 1.00000
O6 O 0.27831 0.75000 0.26224 1.00000
O7 O 0.60217 0.85237 0.29291 1.00000
O8 O 0.60217 0.64763 0.29291 1.00000
O9 O 0.39783 0.14763 0.70709 1.00000
O10 O 0.10217 0.85237 0.20709 1.00000
O11 O 0.72169 0.25000 0.73776 1.00000
O12 O 0.39783 0.35237 0.70709 1.00000
