K2MnAsCO7
Alexandria ALEXAlex-ID: agm010899676 · Space group: P1 (#1)
Basic Information
Formula
K2MnAsCO7
Alex-ID
agm010899676
Elements
5
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
794.76
ų
Cell a
9.2362
Å
Cell b
9.2384
Å
Cell c
9.7029
Å
α angle
92.28
°
β angle
89.53
°
γ angle
106.11
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2MnAsCO7
K
8.00 · 16.7%
Mn
4.00 · 8.3%
As
4.00 · 8.3%
C
4.00 · 8.3%
O
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0096
eV/atom
Formation energy
-2.0058
eV/atom
Corrected total energy
-336.0971
eV
Raw total energy
-309.7096
eV
Electronic Structure
Indirect band gap
0.9885
eV
Direct band gap
0.9952
eV
DOS at Fermi level
-0.0654
Total magnetisation
15.9997
μB
Additional Information
Prototype ID
ABCD2E7_22_spg1
Decomposition
K2MnAsCO7
Computed at
2025-02-26 06:40:53
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: agm010899676).
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 agm010899676
data_agm010899676
_cell_length_a 9.23616
_cell_length_b 9.23841
_cell_length_c 9.70290
_cell_angle_alpha 92.27848
_cell_angle_beta 89.53132
_cell_angle_gamma 106.11380
_cell_volume 794.76392
_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 0.36780 0.37553 0.22285 1.00000
K2 K 0.65703 0.09488 0.24068 1.00000
K3 K 0.13715 0.60670 0.24980 1.00000
K4 K 0.14334 0.12591 0.75008 1.00000
K5 K 0.86162 0.38527 0.75807 1.00000
K6 K 0.62478 0.61047 0.75750 1.00000
K7 K 0.36289 0.89205 0.75782 1.00000
K8 K 0.94298 0.82766 0.99222 1.00000
Mn1 Mn 0.73409 0.48563 0.35560 1.00000
Mn2 Mn 0.23624 0.98053 0.35856 1.00000
Mn3 Mn 0.26362 0.52213 0.64245 1.00000
Mn4 Mn 0.76722 0.01739 0.63346 1.00000
As1 As 0.02389 0.26469 0.41926 1.00000
As2 As 0.51561 0.75916 0.42362 1.00000
As3 As 0.48778 0.23533 0.56973 1.00000
As4 As 0.98335 0.73390 0.57919 1.00000
C1 C 0.26220 0.00179 0.10626 1.00000
C2 C 0.76472 0.51456 0.10561 1.00000
C3 C 0.23573 0.49291 0.89374 1.00000
C4 C 0.73325 0.99061 0.88284 1.00000
O1 O 0.22318 0.47845 0.02057 1.00000
O2 O 0.72186 0.96970 0.00891 1.00000
O3 O 0.66514 0.40339 0.16347 1.00000
O4 O 0.16203 0.89592 0.17206 1.00000
O5 O 0.36104 0.08967 0.19052 1.00000
O6 O 0.85304 0.60611 0.19698 1.00000
O7 O 0.10833 0.15045 0.32664 1.00000
O8 O 0.57297 0.62209 0.33555 1.00000
O9 O 0.90259 0.33194 0.32587 1.00000
O10 O 0.39669 0.82825 0.32911 1.00000
O11 O 0.17085 0.42451 0.47208 1.00000
O12 O 0.57058 0.30983 0.41767 1.00000
O13 O 0.07381 0.81393 0.43356 1.00000
O14 O 0.67167 0.91150 0.46845 1.00000
O15 O 0.33374 0.07780 0.52821 1.00000
O16 O 0.93874 0.18026 0.56784 1.00000
O17 O 0.43014 0.68860 0.57748 1.00000
O18 O 0.82852 0.58051 0.52972 1.00000
O19 O 0.60988 0.17001 0.66410 1.00000
O20 O 0.41594 0.35867 0.66483 1.00000
O21 O 0.09830 0.66342 0.67894 1.00000
O22 O 0.91571 0.85644 0.68116 1.00000
O23 O 0.14666 0.40282 0.80095 1.00000
O24 O 0.64412 0.90310 0.78878 1.00000
O25 O 0.84055 0.09700 0.82597 1.00000
O26 O 0.33975 0.59997 0.83379 1.00000
O27 O 0.25568 0.01417 0.97811 1.00000
O28 O 0.77426 0.53337 0.97780 1.00000
