K5Mn2P2(CO7)2
Alexandria ALEXAlex-ID: agm010137801 · Space group: Pc (#7)
Basic Information
Formula
K5Mn2P2(CO7)2
Alex-ID
agm010137801
Elements
5
Sites
50
Space group
Pc (#7)
Crystal system
monoclinic
Volume
752.27
ų
Cell a
6.7071
Å
Cell b
11.3986
Å
Cell c
11.4576
Å
α angle
59.18
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K5Mn2P2(CO7)2
K
10.00 · 20.0%
Mn
4.00 · 8.0%
P
4.00 · 8.0%
C
4.00 · 8.0%
O
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0117
eV/atom
Formation energy
-2.3481
eV/atom
Corrected total energy
-362.4706
eV
Raw total energy
-336.0831
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0633
eV
DOS at Fermi level
7.2111
Total magnetisation
18.0000
μB
Additional Information
Prototype ID
A2B2C2D5E14_24_spg7
Decomposition
K3MnPCO7 K2MnPCO7
Computed at
2024-11-07 02:58:17.461783
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: agm010137801).
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 agm010137801
data_agm010137801
_cell_length_a 6.70708
_cell_length_b 11.39863
_cell_length_c 11.45762
_cell_angle_alpha 59.18183
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 752.26622
_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 0.99853 0.91946 0.66403 1.00000
K2 K 0.00147 0.91946 0.16403 1.00000
K3 K 0.20838 0.71781 0.01595 1.00000
K4 K 0.79162 0.71781 0.51595 1.00000
K5 K 0.73880 0.27766 0.48796 1.00000
K6 K 0.26329 0.27940 0.48758 1.00000
K7 K 0.73671 0.27940 0.98758 1.00000
K8 K 0.26120 0.27766 0.98796 1.00000
K9 K 0.52495 0.05773 0.85183 1.00000
K10 K 0.47505 0.05773 0.35183 1.00000
Mn1 Mn 0.50183 0.64742 0.29488 1.00000
Mn2 Mn 0.49817 0.64742 0.79488 1.00000
Mn3 Mn 0.99674 0.35804 0.20083 1.00000
Mn4 Mn 0.00326 0.35804 0.70083 1.00000
P1 P 0.00109 0.57290 0.34808 1.00000
P2 P 0.99891 0.57290 0.84808 1.00000
P3 P 0.49812 0.42768 0.14775 1.00000
P4 P 0.50188 0.42768 0.64775 1.00000
C1 C 0.49704 0.91809 0.67478 1.00000
C2 C 0.50296 0.91809 0.17478 1.00000
C3 C 0.00755 0.08631 0.82720 1.00000
C4 C 0.99245 0.08631 0.32720 1.00000
O1 O 0.01482 0.95659 0.89983 1.00000
O2 O 0.98518 0.95659 0.39983 1.00000
O3 O 0.48718 0.84532 0.11556 1.00000
O4 O 0.51282 0.84532 0.61556 1.00000
O5 O 0.47728 0.85237 0.80524 1.00000
O6 O 0.52272 0.85237 0.30524 1.00000
O7 O 0.18664 0.66686 0.28489 1.00000
O8 O 0.81570 0.66815 0.29083 1.00000
O9 O 0.18430 0.66815 0.79083 1.00000
O10 O 0.81336 0.66686 0.78489 1.00000
O11 O 0.49366 0.54067 0.18234 1.00000
O12 O 0.50634 0.54067 0.68234 1.00000
O13 O 0.99789 0.50476 0.00529 1.00000
O14 O 0.00211 0.50476 0.50529 1.00000
O15 O 0.50359 0.48284 0.49128 1.00000
O16 O 0.49641 0.48284 0.99128 1.00000
O17 O 0.99897 0.45937 0.31214 1.00000
O18 O 0.00103 0.45937 0.81214 1.00000
O19 O 0.68237 0.33032 0.21219 1.00000
O20 O 0.31315 0.32971 0.21136 1.00000
O21 O 0.31763 0.33032 0.71219 1.00000
O22 O 0.68685 0.32971 0.71136 1.00000
O23 O 0.00287 0.15195 0.69454 1.00000
O24 O 0.99713 0.15195 0.19454 1.00000
O25 O 0.99808 0.16169 0.38497 1.00000
O26 O 0.00192 0.16169 0.88497 1.00000
O27 O 0.50179 0.05038 0.60175 1.00000
O28 O 0.49821 0.05038 0.10175 1.00000
