CsNa2Co3P4ClO14
Alexandria ALEXAlex-ID: agm010325519 · Space group: C2/c (#15)
Basic Information
Formula
CsNa2Co3P4ClO14
Alex-ID
agm010325519
Elements
6
Sites
50
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
675.07
ų
Cell a
10.8368
Å
Cell b
10.8368
Å
Cell c
13.7838
Å
α angle
62.82
°
β angle
62.82
°
γ angle
28.21
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsNa2Co3P4ClO14
Cs
2.00 · 4.0%
Na
4.00 · 8.0%
Co
6.00 · 12.0%
P
8.00 · 16.0%
Cl
2.00 · 4.0%
O
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0173
eV/atom
Formation energy
-2.3638
eV/atom
Corrected total energy
-352.5364
eV
Raw total energy
-321.6283
eV
Electronic Structure
Indirect band gap
2.6068
eV
Direct band gap
2.6483
eV
DOS at Fermi level
0.0000
Total magnetisation
18.0591
μB
Additional Information
Prototype ID
ABC2D3E4F14_1_spg15
Decomposition
Cs2Co3(P2O7)2 Co3(PO4)2 CsNaCoP2O7 NaCo(PO3)3 NaCl
Computed at
2024-08-24 23:47:46.021358
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: agm010325519).
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 agm010325519
data_agm010325519
_cell_length_a 10.83682
_cell_length_b 10.83682
_cell_length_c 13.78380
_cell_angle_alpha 62.81705
_cell_angle_beta 62.81705
_cell_angle_gamma 28.21418
_cell_volume 675.06518
_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 0.50000 0.50000 0.50000 1.00000
Cs2 Cs 0.50000 0.50000 0.00000 1.00000
Na1 Na 0.69599 0.74588 0.34809 1.00000
Na2 Na 0.25412 0.30401 0.15191 1.00000
Na3 Na 0.30401 0.25412 0.65191 1.00000
Na4 Na 0.74588 0.69599 0.84809 1.00000
Co1 Co 0.35732 0.32675 0.34786 1.00000
Co2 Co 0.67325 0.64268 0.15214 1.00000
Co3 Co 0.64268 0.67325 0.65214 1.00000
Co4 Co 0.32675 0.35732 0.84786 1.00000
Co5 Co 0.91007 0.08993 0.25000 1.00000
Co6 Co 0.08993 0.91007 0.75000 1.00000
P1 P 0.85687 0.82631 0.49329 1.00000
P2 P 0.17369 0.14313 0.00671 1.00000
P3 P 0.14313 0.17369 0.50671 1.00000
P4 P 0.82631 0.85687 0.99329 1.00000
P5 P 0.11317 0.12703 0.32135 1.00000
P6 P 0.87297 0.88683 0.17865 1.00000
P7 P 0.88683 0.87297 0.67865 1.00000
P8 P 0.12703 0.11317 0.82135 1.00000
Cl1 Cl 0.46293 0.53707 0.25000 1.00000
Cl2 Cl 0.53707 0.46293 0.75000 1.00000
O1 O 0.03058 0.05177 0.34579 1.00000
O2 O 0.94823 0.96942 0.15421 1.00000
O3 O 0.96942 0.94823 0.65421 1.00000
O4 O 0.05177 0.03058 0.84579 1.00000
O5 O 0.85478 0.92732 0.55428 1.00000
O6 O 0.07268 0.14522 0.94572 1.00000
O7 O 0.14522 0.07268 0.44572 1.00000
O8 O 0.92732 0.85478 0.05428 1.00000
O9 O 0.58011 0.10145 0.21892 1.00000
O10 O 0.89855 0.41989 0.28108 1.00000
O11 O 0.41989 0.89855 0.78108 1.00000
O12 O 0.10145 0.58011 0.71892 1.00000
O13 O 0.73711 0.02450 0.38754 1.00000
O14 O 0.97550 0.26289 0.11246 1.00000
O15 O 0.26289 0.97550 0.61246 1.00000
O16 O 0.02450 0.73711 0.88754 1.00000
O17 O 0.14497 0.54260 0.47249 1.00000
O18 O 0.45740 0.85503 0.02751 1.00000
O19 O 0.85503 0.45740 0.52751 1.00000
O20 O 0.54260 0.14497 0.97249 1.00000
O21 O 0.38221 0.94795 0.25170 1.00000
O22 O 0.05205 0.61779 0.24830 1.00000
O23 O 0.61779 0.05205 0.74830 1.00000
O24 O 0.94795 0.38221 0.75170 1.00000
O25 O 0.32015 0.14536 0.42699 1.00000
O26 O 0.85464 0.67985 0.07301 1.00000
O27 O 0.67985 0.85464 0.57301 1.00000
O28 O 0.14536 0.32015 0.92699 1.00000
