K7YMn6(P4O17)2
Alexandria ALEXAlex-ID: agm011098151 · Space group: P-1 (#2)
Basic Information
Formula
K7YMn6(P4O17)2
Alex-ID
agm011098151
Elements
5
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
823.56
ų
Cell a
9.0291
Å
Cell b
9.8918
Å
Cell c
10.2143
Å
α angle
92.83
°
β angle
96.60
°
γ angle
113.95
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K7YMn6(P4O17)2
K
7.00 · 12.5%
Y
1.00 · 1.8%
Mn
6.00 · 10.7%
P
8.00 · 14.3%
O
34.00 · 60.7%
Energy & Stability
Energy above hull
0.0025
eV/atom
Formation energy
-2.6229
eV/atom
Corrected total energy
-427.9385
eV
Raw total energy
-393.9755
eV
Electronic Structure
Indirect band gap
1.0876
eV
Direct band gap
1.0936
eV
DOS at Fermi level
-0.0414
Total magnetisation
24.0000
μB
Additional Information
Prototype ID
AB6C7D8E34_0_spg2
Decomposition
K3Mn2(PO4)3 Mn2O3 YPO4
Computed at
2025-01-13 17:20:38
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: agm011098151).
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 agm011098151
data_agm011098151
_cell_length_a 9.02912
_cell_length_b 9.89176
_cell_length_c 10.21433
_cell_angle_alpha 92.82515
_cell_angle_beta 96.59840
_cell_angle_gamma 113.95191
_cell_volume 823.56241
_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 0.07563 0.19398 0.35154 1.00000
K2 K 0.92437 0.80602 0.64846 1.00000
K3 K 0.60970 0.97844 0.36653 1.00000
K4 K 0.39030 0.02156 0.63347 1.00000
K5 K 0.71163 0.45478 0.90683 1.00000
K6 K 0.28837 0.54522 0.09317 1.00000
K7 K 0.50000 0.00000 0.00000 1.00000
Y1 Y 0.50000 0.50000 0.50000 1.00000
Mn1 Mn 0.15863 0.10948 0.96441 1.00000
Mn2 Mn 0.84137 0.89052 0.03559 1.00000
Mn3 Mn 0.85039 0.10858 0.74534 1.00000
Mn4 Mn 0.14961 0.89142 0.25466 1.00000
Mn5 Mn 0.83137 0.42771 0.28723 1.00000
Mn6 Mn 0.16863 0.57229 0.71277 1.00000
P1 P 0.81010 0.33572 0.56368 1.00000
P2 P 0.18990 0.66428 0.43632 1.00000
P3 P 0.22305 0.27164 0.70062 1.00000
P4 P 0.77695 0.72836 0.29938 1.00000
P5 P 0.89705 0.22729 0.03614 1.00000
P6 P 0.10295 0.77271 0.96386 1.00000
P7 P 0.56801 0.76557 0.76678 1.00000
P8 P 0.43199 0.23443 0.23322 1.00000
O1 O 0.37224 0.20326 0.08085 1.00000
O2 O 0.62776 0.79674 0.91915 1.00000
O3 O 0.88024 0.31881 0.43389 1.00000
O4 O 0.11976 0.68119 0.56611 1.00000
O5 O 0.03973 0.16700 0.64354 1.00000
O6 O 0.96027 0.83300 0.35646 1.00000
O7 O 0.18514 0.91782 0.89654 1.00000
O8 O 0.81486 0.08218 0.10346 1.00000
O9 O 0.29228 0.19556 0.80378 1.00000
O10 O 0.70772 0.80444 0.19622 1.00000
O11 O 0.94391 0.01456 0.86612 1.00000
O12 O 0.05609 0.98544 0.13388 1.00000
O13 O 0.24155 0.42255 0.77112 1.00000
O14 O 0.75845 0.57745 0.22888 1.00000
O15 O 0.08159 0.26234 0.02912 1.00000
O16 O 0.91841 0.73766 0.97088 1.00000
O17 O 0.61710 0.26477 0.24848 1.00000
O18 O 0.38290 0.73523 0.75152 1.00000
O19 O 0.31835 0.29784 0.58068 1.00000
O20 O 0.68165 0.70216 0.41932 1.00000
O21 O 0.72113 0.17735 0.60891 1.00000
O22 O 0.27887 0.82265 0.39109 1.00000
O23 O 0.69143 0.41033 0.53705 1.00000
O24 O 0.30857 0.58967 0.46295 1.00000
O25 O 0.79477 0.20817 0.89600 1.00000
O26 O 0.20523 0.79183 0.10400 1.00000
O27 O 0.89405 0.36179 0.11468 1.00000
O28 O 0.10595 0.63821 0.88532 1.00000
O29 O 0.59717 0.63418 0.70522 1.00000
O30 O 0.40283 0.36582 0.29478 1.00000
O31 O 0.65054 0.90589 0.69448 1.00000
O32 O 0.34946 0.09411 0.30552 1.00000
O33 O 0.94662 0.42621 0.67975 1.00000
O34 O 0.05338 0.57379 0.32025 1.00000
