KMnPCO7
Alexandria ALEXAlex-ID: agm011230481 · Space group: Cm (#8)
Basic Information
Formula
KMnPCO7
Alex-ID
agm011230481
Elements
5
Sites
44
Space group
Cm (#8)
Crystal system
monoclinic
Volume
625.01
ų
Cell a
8.1762
Å
Cell b
8.1762
Å
Cell c
11.8604
Å
α angle
67.50
°
β angle
67.50
°
γ angle
100.43
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KMnPCO7
K
4.00 · 9.1%
Mn
4.00 · 9.1%
P
4.00 · 9.1%
C
4.00 · 9.1%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0364
eV/atom
Formation energy
-2.1806
eV/atom
Corrected total energy
-334.3991
eV
Raw total energy
-308.0116
eV
Electronic Structure
Indirect band gap
0.7345
eV
Direct band gap
0.7345
eV
DOS at Fermi level
-0.3709
Total magnetisation
11.9368
μB
Additional Information
Prototype ID
ABCDE7_32_spg8
Decomposition
KMnPCO7
Computed at
2024-07-18 05:14:29.475937
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: agm011230481).
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 agm011230481
data_agm011230481
_cell_length_a 8.17621
_cell_length_b 8.17621
_cell_length_c 11.86041
_cell_angle_alpha 67.50403
_cell_angle_beta 67.50403
_cell_angle_gamma 100.43368
_cell_volume 625.00720
_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 0.68569 0.32529 0.83267 1.00000
K2 K 0.32529 0.68569 0.83267 1.00000
K3 K 0.61882 0.84515 0.16793 1.00000
K4 K 0.84515 0.61882 0.16793 1.00000
Mn1 Mn 0.91698 0.91698 0.64478 1.00000
Mn2 Mn 0.40363 0.40363 0.64927 1.00000
Mn3 Mn 0.58855 0.08631 0.35358 1.00000
Mn4 Mn 0.08631 0.58855 0.35358 1.00000
P1 P 0.19015 0.69487 0.56099 1.00000
P2 P 0.69487 0.19015 0.56099 1.00000
P3 P 0.32168 0.32168 0.42514 1.00000
P4 P 0.79103 0.79103 0.45021 1.00000
C1 C 0.72458 0.72458 0.89946 1.00000
C2 C 0.16604 0.16604 0.89045 1.00000
C3 C 0.82627 0.29908 0.10562 1.00000
C4 C 0.29908 0.82627 0.10562 1.00000
O1 O 0.42244 0.94320 0.98170 1.00000
O2 O 0.94320 0.42244 0.98170 1.00000
O3 O 0.31361 0.31361 0.85445 1.00000
O4 O 0.88018 0.88018 0.82867 1.00000
O5 O 0.68349 0.68349 0.81266 1.00000
O6 O 0.17323 0.17323 0.77487 1.00000
O7 O 0.25807 0.56696 0.65407 1.00000
O8 O 0.05348 0.74704 0.66219 1.00000
O9 O 0.74704 0.05348 0.66219 1.00000
O10 O 0.56696 0.25807 0.65407 1.00000
O11 O 0.14542 0.14542 0.54845 1.00000
O12 O 0.57325 0.07193 0.52351 1.00000
O13 O 0.07193 0.57325 0.52351 1.00000
O14 O 0.62294 0.62294 0.59275 1.00000
O15 O 0.35516 0.87366 0.42596 1.00000
O16 O 0.43191 0.43191 0.47406 1.00000
O17 O 0.91503 0.91503 0.48088 1.00000
O18 O 0.87366 0.35516 0.42596 1.00000
O19 O 0.27452 0.47174 0.32704 1.00000
O20 O 0.47174 0.27452 0.32704 1.00000
O21 O 0.71634 0.90790 0.35664 1.00000
O22 O 0.90790 0.71634 0.35664 1.00000
O23 O 0.84388 0.28980 0.21454 1.00000
O24 O 0.28980 0.84388 0.21454 1.00000
O25 O 0.66333 0.16642 0.14980 1.00000
O26 O 0.16642 0.66333 0.14980 1.00000
O27 O 0.62982 0.62982 0.02966 1.00000
O28 O 0.04035 0.04035 0.01130 1.00000
