Na6Mn3P8O29
Alexandria ALEXAlex-ID: agm017667862 · Space group: C2 (#5)
Basic Information
Formula
Na6Mn3P8O29
Alex-ID
agm017667862
Elements
4
Sites
92
Space group
C2 (#5)
Crystal system
monoclinic
Volume
1,309.91
ų
Cell a
9.8987
Å
Cell b
9.8987
Å
Cell c
15.4729
Å
α angle
90.31
°
β angle
89.69
°
γ angle
120.23
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na6Mn3P8O29
Na
12.00 · 13.0%
Mn
6.00 · 6.5%
P
16.00 · 17.4%
O
58.00 · 63.0%
Energy & Stability
Energy above hull
0.0315
eV/atom
Formation energy
-2.4750
eV/atom
Corrected total energy
-672.6816
eV
Raw total energy
-621.8637
eV
Electronic Structure
Indirect band gap
0.8904
eV
Direct band gap
0.8915
eV
DOS at Fermi level
-0.5529
Total magnetisation
17.6403
μB
Additional Information
Prototype ID
A3B6C8D29_19_spg5
Decomposition
NaMnP2O7 Na7Mn4P9O32 NaPO4
Computed at
2024-12-25 01:17:10.857169
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: agm017667862).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017667862
data_agm017667862
_cell_length_a 9.89872
_cell_length_b 9.89872
_cell_length_c 15.47294
_cell_angle_alpha 90.30563
_cell_angle_beta 89.69437
_cell_angle_gamma 120.23012
_cell_volume 1309.91100
_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
Na1 Na 0.77830 0.80536 0.80514 1.00000
Na2 Na 0.25606 0.37150 0.29542 1.00000
Na3 Na 0.33637 0.66947 0.64819 1.00000
Na4 Na 0.08207 0.32386 0.80755 1.00000
Na5 Na 0.22654 0.89334 0.80349 1.00000
Na6 Na 0.89334 0.22654 0.19651 1.00000
Na7 Na 0.10863 0.74386 0.30790 1.00000
Na8 Na 0.74386 0.10863 0.69210 1.00000
Na9 Na 0.66947 0.33637 0.35181 1.00000
Na10 Na 0.80536 0.77830 0.19486 1.00000
Na11 Na 0.32386 0.08207 0.19245 1.00000
Na12 Na 0.37150 0.25606 0.70458 1.00000
Mn1 Mn 0.99350 0.42943 0.00301 1.00000
Mn2 Mn 0.00221 0.56926 0.50707 1.00000
Mn3 Mn 0.56926 0.00221 0.49293 1.00000
Mn4 Mn 0.42943 0.99350 0.99699 1.00000
Mn5 Mn 0.55319 0.55319 0.00000 1.00000
Mn6 Mn 0.43858 0.43858 0.50000 1.00000
P1 P 0.68514 0.77869 0.58117 1.00000
P2 P 0.67270 0.90194 0.07193 1.00000
P3 P 0.22038 0.31441 0.08104 1.00000
P4 P 0.32557 0.65542 0.89240 1.00000
P5 P 0.33121 0.66680 0.39715 1.00000
P6 P 0.09287 0.32009 0.58290 1.00000
P7 P 0.91412 0.23594 0.41713 1.00000
P8 P 0.23594 0.91412 0.58287 1.00000
P9 P 0.76087 0.09103 0.91184 1.00000
P10 P 0.09103 0.76087 0.08816 1.00000
P11 P 0.90194 0.67270 0.92807 1.00000
P12 P 0.65542 0.32557 0.10760 1.00000
P13 P 0.66680 0.33121 0.60285 1.00000
P14 P 0.77869 0.68514 0.41883 1.00000
P15 P 0.32009 0.09287 0.41710 1.00000
P16 P 0.31441 0.22038 0.91896 1.00000
O1 O 0.78816 0.76398 0.33585 1.00000
O2 O 0.64568 0.73380 0.07401 1.00000
O3 O 0.77100 0.03014 0.82403 1.00000
O4 O 0.65957 0.92147 0.57509 1.00000
O5 O 0.52359 0.62509 0.57102 1.00000
O6 O 0.47743 0.65658 0.91992 1.00000
O7 O 0.36794 0.47469 0.06675 1.00000
O8 O 0.23850 0.22199 0.83509 1.00000
O9 O 0.26094 0.34403 0.58187 1.00000
O10 O 0.48704 0.81596 0.42275 1.00000
O11 O 0.51710 0.90156 0.06708 1.00000
O12 O 0.33166 0.51642 0.42921 1.00000
O13 O 0.31114 0.64801 0.79375 1.00000
O14 O 0.30407 0.64897 0.30046 1.00000
O15 O 0.17859 0.50547 0.92890 1.00000
O16 O 0.38577 0.90264 0.56783 1.00000
O17 O 0.32714 0.80805 0.92233 1.00000
O18 O 0.07143 0.32891 0.07989 1.00000
O19 O 0.00491 0.21755 0.49876 1.00000
O20 O 0.99720 0.24476 0.33418 1.00000
O21 O 0.01080 0.23700 0.66428 1.00000
O22 O 0.10505 0.48234 0.57469 1.00000
O23 O 0.19168 0.67787 0.43866 1.00000
O24 O 0.90912 0.25335 0.92369 1.00000
O25 O 0.09793 0.61051 0.07384 1.00000
O26 O 0.25335 0.90912 0.07631 1.00000
O27 O 0.76825 0.97718 0.98309 1.00000
O28 O 0.77161 0.98529 0.14874 1.00000
O29 O 0.23700 0.01080 0.33572 1.00000
O30 O 0.74806 0.09004 0.41536 1.00000
O31 O 0.90264 0.38577 0.43217 1.00000
O32 O 0.09004 0.74806 0.58464 1.00000
O33 O 0.80805 0.32714 0.07767 1.00000
O34 O 0.90156 0.51710 0.93292 1.00000
O35 O 0.98529 0.77161 0.85126 1.00000
O36 O 0.03014 0.77100 0.17597 1.00000
O37 O 0.97718 0.76825 0.01691 1.00000
O38 O 0.92147 0.65957 0.42491 1.00000
O39 O 0.67787 0.19168 0.56134 1.00000
O40 O 0.61051 0.09793 0.92616 1.00000
O41 O 0.81596 0.48704 0.57725 1.00000
O42 O 0.64897 0.30407 0.69954 1.00000
O43 O 0.64801 0.31114 0.20625 1.00000
O44 O 0.65658 0.47743 0.08008 1.00000
O45 O 0.48234 0.10505 0.42531 1.00000
O46 O 0.50547 0.17859 0.07110 1.00000
O47 O 0.73380 0.64568 0.92599 1.00000
O48 O 0.79221 0.79221 0.50000 1.00000
O49 O 0.76398 0.78816 0.66415 1.00000
O50 O 0.62509 0.52359 0.42898 1.00000
O51 O 0.51642 0.33166 0.57079 1.00000
O52 O 0.47469 0.36794 0.93325 1.00000
O53 O 0.32891 0.07143 0.92011 1.00000
O54 O 0.24476 0.99720 0.66582 1.00000
O55 O 0.21755 0.00491 0.50124 1.00000
O56 O 0.34403 0.26094 0.41813 1.00000
O57 O 0.22199 0.23850 0.16491 1.00000
O58 O 0.20232 0.20232 0.00000 1.00000
