K3Mn3As4ClO14
Alexandria ALEXAlex-ID: agm010329263 · Space group: C2/c (#15)
Basic Information
Formula
K3Mn3As4ClO14
Alex-ID
agm010329263
Elements
5
Sites
50
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
801.49
ų
Cell a
11.3620
Å
Cell b
11.3620
Å
Cell c
14.4785
Å
α angle
63.32
°
β angle
116.68
°
γ angle
151.05
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Mn3As4ClO14
K
6.00 · 12.0%
Mn
6.00 · 12.0%
As
8.00 · 16.0%
Cl
2.00 · 4.0%
O
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0298
eV/atom
Formation energy
-1.9599
eV/atom
Corrected total energy
-338.1583
eV
Raw total energy
-308.4091
eV
Electronic Structure
Indirect band gap
1.9394
eV
Direct band gap
1.9956
eV
DOS at Fermi level
0.0000
Total magnetisation
30.0000
μB
Additional Information
Prototype ID
AB3C3D4E14_9_spg15
Decomposition
K2MnAs2O7 KMn6As7O24 K4Mn7(AsO4)6 KCl
Computed at
2025-03-14 07:12:04
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: agm010329263).
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 agm010329263
data_agm010329263
_cell_length_a 11.36205
_cell_length_b 11.36205
_cell_length_c 14.47851
_cell_angle_alpha 63.31739
_cell_angle_beta 116.68261
_cell_angle_gamma 151.05282
_cell_volume 801.48998
_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
K1 K 0.50000 0.50000 0.00000 1.00000
K2 K 0.50000 0.50000 0.50000 1.00000
K3 K 0.75971 0.31995 0.13743 1.00000
K4 K 0.31995 0.75971 0.36257 1.00000
K5 K 0.24029 0.68005 0.86257 1.00000
K6 K 0.68005 0.24029 0.63743 1.00000
Mn1 Mn 0.33610 0.63752 0.15828 1.00000
Mn2 Mn 0.63752 0.33610 0.34172 1.00000
Mn3 Mn 0.66390 0.36248 0.84172 1.00000
Mn4 Mn 0.36248 0.66390 0.65828 1.00000
Mn5 Mn 0.09222 0.09222 0.25000 1.00000
Mn6 Mn 0.90778 0.90778 0.75000 1.00000
As1 As 0.81964 0.12846 0.01701 1.00000
As2 As 0.12846 0.81964 0.48299 1.00000
As3 As 0.18036 0.87154 0.98299 1.00000
As4 As 0.87154 0.18036 0.51701 1.00000
As5 As 0.11400 0.88295 0.17706 1.00000
As6 As 0.88295 0.11400 0.32294 1.00000
As7 As 0.88600 0.11705 0.82294 1.00000
As8 As 0.11705 0.88600 0.67706 1.00000
Cl1 Cl 0.52912 0.52912 0.25000 1.00000
Cl2 Cl 0.47088 0.47088 0.75000 1.00000
O1 O 0.03109 0.97080 0.14013 1.00000
O2 O 0.97080 0.03109 0.35987 1.00000
O3 O 0.96891 0.02920 0.85987 1.00000
O4 O 0.02920 0.96891 0.64013 1.00000
O5 O 0.98008 0.20618 0.94456 1.00000
O6 O 0.20618 0.98008 0.55544 1.00000
O7 O 0.01992 0.79382 0.05544 1.00000
O8 O 0.79382 0.01992 0.44456 1.00000
O9 O 0.11402 0.42166 0.28734 1.00000
O10 O 0.42166 0.11402 0.21266 1.00000
O11 O 0.88598 0.57834 0.71266 1.00000
O12 O 0.57834 0.88598 0.78734 1.00000
O13 O 0.03161 0.26180 0.12697 1.00000
O14 O 0.26180 0.03161 0.37303 1.00000
O15 O 0.96839 0.73820 0.87303 1.00000
O16 O 0.73820 0.96839 0.62697 1.00000
O17 O 0.54819 0.81886 0.04099 1.00000
O18 O 0.81886 0.54819 0.45901 1.00000
O19 O 0.45181 0.18114 0.95901 1.00000
O20 O 0.18114 0.45181 0.54099 1.00000
O21 O 0.94035 0.61430 0.25836 1.00000
O22 O 0.61430 0.94035 0.24164 1.00000
O23 O 0.05965 0.38570 0.74164 1.00000
O24 O 0.38570 0.05965 0.75836 1.00000
O25 O 0.20397 0.72601 0.05706 1.00000
O26 O 0.72601 0.20397 0.44294 1.00000
O27 O 0.79603 0.27399 0.94294 1.00000
O28 O 0.27399 0.79603 0.55706 1.00000
