Mn6P4H2O17
Alexandria ALEXAlex-ID: agm005285409 · Space group: Cc (#9)
Basic Information
Formula
Mn6P4H2O17
Alex-ID
agm005285409
Elements
4
Sites
58
Space group
Cc (#9)
Crystal system
monoclinic
Volume
688.87
ų
Cell a
10.0183
Å
Cell b
10.0183
Å
Cell c
8.2650
Å
α angle
88.76
°
β angle
88.76
°
γ angle
123.77
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn6P4H2O17
Mn
12.00 · 20.7%
P
8.00 · 13.8%
H
4.00 · 6.9%
O
34.00 · 58.6%
Energy & Stability
Energy above hull
0.0078
eV/atom
Formation energy
-2.4203
eV/atom
Corrected total energy
-475.2319
eV
Raw total energy
-431.1838
eV
Electronic Structure
Indirect band gap
2.9333
eV
Direct band gap
2.9544
eV
DOS at Fermi level
0.0000
Total magnetisation
60.0000
μB
Additional Information
Prototype ID
A2B4C6D17_2_spg9
Decomposition
Mn3(PO4)2 H2O
Computed at
2023-01-01 22:41:52.077682
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: agm005285409).
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 agm005285409
data_agm005285409
_cell_length_a 10.01829
_cell_length_b 10.01829
_cell_length_c 8.26503
_cell_angle_alpha 88.76051
_cell_angle_beta 88.76051
_cell_angle_gamma 123.76577
_cell_volume 688.87440
_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
Mn1 Mn 0.35725 0.18514 0.57559 1.00000
Mn2 Mn 0.81722 0.07175 0.16386 1.00000
Mn3 Mn 0.69256 0.31789 0.97317 1.00000
Mn4 Mn 0.84099 0.24712 0.62717 1.00000
Mn5 Mn 0.71171 0.47253 0.39903 1.00000
Mn6 Mn 0.18514 0.35725 0.07559 1.00000
Mn7 Mn 0.88426 0.71638 0.03959 1.00000
Mn8 Mn 0.07175 0.81722 0.66386 1.00000
Mn9 Mn 0.31789 0.69256 0.47317 1.00000
Mn10 Mn 0.24712 0.84099 0.12717 1.00000
Mn11 Mn 0.47253 0.71171 0.89903 1.00000
Mn12 Mn 0.71638 0.88426 0.53959 1.00000
P1 P 0.08168 0.01777 0.30947 1.00000
P2 P 0.56774 0.08775 0.32826 1.00000
P3 P 0.01777 0.08168 0.80947 1.00000
P4 P 0.67496 0.57314 0.70886 1.00000
P5 P 0.97543 0.46605 0.27510 1.00000
P6 P 0.08775 0.56774 0.82826 1.00000
P7 P 0.57314 0.67496 0.20886 1.00000
P8 P 0.46605 0.97543 0.77510 1.00000
H1 H 0.36137 0.21503 0.11534 1.00000
H2 H 0.35308 0.20114 0.92665 1.00000
H3 H 0.20114 0.35308 0.42665 1.00000
H4 H 0.21503 0.36137 0.61534 1.00000
O1 O 0.20381 0.19603 0.24951 1.00000
O2 O 0.41860 0.21041 0.01791 1.00000
O3 O 0.53712 0.21384 0.39301 1.00000
O4 O 0.64668 0.14019 0.15433 1.00000
O5 O 0.69188 0.07652 0.42950 1.00000
O6 O 0.62374 0.14581 0.77689 1.00000
O7 O 0.55107 0.41770 0.62242 1.00000
O8 O 0.89894 0.07563 0.68481 1.00000
O9 O 0.99376 0.14347 0.97156 1.00000
O10 O 0.68578 0.61539 0.22715 1.00000
O11 O 0.71284 0.53411 0.87746 1.00000
O12 O 0.99247 0.33149 0.21254 1.00000
O13 O 0.89386 0.42142 0.44727 1.00000
O14 O 0.86060 0.48993 0.17096 1.00000
O15 O 0.92195 0.40532 0.82790 1.00000
O16 O 0.19603 0.20381 0.74951 1.00000
O17 O 0.82588 0.65916 0.58968 1.00000
O18 O 0.21041 0.41860 0.51791 1.00000
O19 O 0.14581 0.62374 0.27689 1.00000
O20 O 0.21384 0.53712 0.89301 1.00000
O21 O 0.14019 0.64668 0.65433 1.00000
O22 O 0.07652 0.69188 0.92950 1.00000
O23 O 0.98167 0.91057 0.83716 1.00000
O24 O 0.41770 0.55107 0.12242 1.00000
O25 O 0.07563 0.89894 0.18481 1.00000
O26 O 0.14347 0.99376 0.47156 1.00000
O27 O 0.53411 0.71284 0.37746 1.00000
O28 O 0.61539 0.68578 0.72715 1.00000
O29 O 0.40532 0.92195 0.32790 1.00000
O30 O 0.33149 0.99247 0.71254 1.00000
O31 O 0.42142 0.89386 0.94727 1.00000
O32 O 0.48993 0.86060 0.67096 1.00000
O33 O 0.65916 0.82588 0.08968 1.00000
O34 O 0.91057 0.98167 0.33716 1.00000
