K2MnP2O7
Alexandria ALEXAlex-ID: agm005238641 · Space group: P2_1/c (#14)
Basic Information
Formula
K2MnP2O7
Alex-ID
agm005238641
Elements
4
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
678.33
ų
Cell a
5.6112
Å
Cell b
9.6852
Å
Cell c
14.0609
Å
α angle
62.58
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2MnP2O7
K
8.00 · 16.7%
Mn
4.00 · 8.3%
P
8.00 · 16.7%
O
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0121
eV/atom
Formation energy
-2.6412
eV/atom
Corrected total energy
-354.3802
eV
Raw total energy
-327.9927
eV
Electronic Structure
Indirect band gap
4.3027
eV
Direct band gap
4.3278
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9987
μB
Additional Information
Prototype ID
AB2C2D7_66_spg14
Decomposition
K2MnP2O7
Computed at
2022-12-15 14:00:26.728458
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: agm005238641).
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 agm005238641
data_agm005238641
_cell_length_a 5.61125
_cell_length_b 9.68523
_cell_length_c 14.06090
_cell_angle_alpha 62.58404
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 678.33260
_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 0.26632 0.49339 0.13533 1.00000
K2 K 0.23368 0.49339 0.63533 1.00000
K3 K 0.72882 0.96493 0.67654 1.00000
K4 K 0.73368 0.50661 0.86467 1.00000
K5 K 0.27118 0.03507 0.32346 1.00000
K6 K 0.76632 0.50661 0.36467 1.00000
K7 K 0.77118 0.96493 0.17654 1.00000
K8 K 0.22882 0.03507 0.82346 1.00000
Mn1 Mn 0.24253 0.23199 0.01946 1.00000
Mn2 Mn 0.74253 0.76801 0.48054 1.00000
Mn3 Mn 0.25747 0.23199 0.51946 1.00000
Mn4 Mn 0.75747 0.76801 0.98054 1.00000
P1 P 0.25898 0.66845 0.36129 1.00000
P2 P 0.24102 0.66845 0.86129 1.00000
P3 P 0.22536 0.82740 0.62029 1.00000
P4 P 0.75898 0.33155 0.13871 1.00000
P5 P 0.77464 0.17260 0.37971 1.00000
P6 P 0.27464 0.82740 0.12029 1.00000
P7 P 0.72536 0.17260 0.87971 1.00000
P8 P 0.74102 0.33155 0.63871 1.00000
O1 O 0.04371 0.74534 0.38447 1.00000
O2 O 0.49678 0.74967 0.35636 1.00000
O3 O 0.95629 0.25466 0.61553 1.00000
O4 O 0.02590 0.21443 0.40104 1.00000
O5 O 0.97410 0.78557 0.59896 1.00000
O6 O 0.73597 0.02108 0.87065 1.00000
O7 O 0.23232 0.49186 0.93036 1.00000
O8 O 0.26403 0.97892 0.12935 1.00000
O9 O 0.00322 0.74967 0.85636 1.00000
O10 O 0.20635 0.68521 0.24068 1.00000
O11 O 0.91649 0.19109 0.94992 1.00000
O12 O 0.76403 0.02108 0.37065 1.00000
O13 O 0.50322 0.25033 0.64364 1.00000
O14 O 0.23597 0.97892 0.62935 1.00000
O15 O 0.29365 0.68521 0.74068 1.00000
O16 O 0.79365 0.31479 0.75932 1.00000
O17 O 0.26768 0.49186 0.43036 1.00000
O18 O 0.54371 0.25466 0.11553 1.00000
O19 O 0.76768 0.50814 0.06964 1.00000
O20 O 0.73232 0.50814 0.56964 1.00000
O21 O 0.99678 0.25033 0.14364 1.00000
O22 O 0.70635 0.31479 0.25932 1.00000
O23 O 0.58351 0.19109 0.44992 1.00000
O24 O 0.47410 0.21443 0.90104 1.00000
O25 O 0.41649 0.80891 0.55008 1.00000
O26 O 0.52590 0.78557 0.09896 1.00000
O27 O 0.45629 0.74534 0.88447 1.00000
O28 O 0.08351 0.80891 0.05008 1.00000
