Na6Fe2P4HO17
Alexandria ALEXAlex-ID: agm006226038 · Space group: P1 (#1)
Basic Information
Formula
Na6Fe2P4HO17
Alex-ID
agm006226038
Elements
5
Sites
60
Space group
P1 (#1)
Crystal system
triclinic
Volume
723.78
ų
Cell a
5.2809
Å
Cell b
9.4194
Å
Cell c
15.1574
Å
α angle
80.16
°
β angle
81.21
°
γ angle
79.09
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na6Fe2P4HO17
Na
12.00 · 20.0%
Fe
4.00 · 6.7%
P
8.00 · 13.3%
H
2.00 · 3.3%
O
34.00 · 56.7%
Energy & Stability
Energy above hull
0.0322
eV/atom
Formation energy
-2.4033
eV/atom
Corrected total energy
-412.2127
eV
Raw total energy
-377.4028
eV
Electronic Structure
Indirect band gap
0.4466
eV
Direct band gap
0.4646
eV
DOS at Fermi level
-1.4632
Total magnetisation
21.8817
μB
Additional Information
Prototype ID
AB2C4D6E17_0_spg1
Decomposition
Na3Fe3(PO4)4 Na3FeP2H2O9 NaO4 Na3Fe(PO4)2 Na9Fe3P8O29
Computed at
2024-11-05 03:17:12
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: agm006226038).
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 agm006226038
data_agm006226038
_cell_length_a 5.28092
_cell_length_b 9.41945
_cell_length_c 15.15739
_cell_angle_alpha 80.16137
_cell_angle_beta 81.20741
_cell_angle_gamma 79.08863
_cell_volume 723.77787
_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 0.30206 0.36456 0.01987 1.00000
Na2 Na 0.69662 0.63910 0.98107 1.00000
Na3 Na 0.87853 0.84669 0.48846 1.00000
Na4 Na 0.11987 0.15440 0.51107 1.00000
Na5 Na 0.11612 0.62791 0.13246 1.00000
Na6 Na 0.88476 0.37453 0.86884 1.00000
Na7 Na 0.99822 0.99879 0.00039 1.00000
Na8 Na 0.43193 0.86472 0.35330 1.00000
Na9 Na 0.56847 0.13747 0.64546 1.00000
Na10 Na 0.60043 0.50128 0.27194 1.00000
Na11 Na 0.39541 0.49948 0.73242 1.00000
Na12 Na 0.49544 0.51544 0.50526 1.00000
Fe1 Fe 0.95082 0.96627 0.22677 1.00000
Fe2 Fe 0.05074 0.03336 0.77273 1.00000
Fe3 Fe 0.18301 0.29648 0.27153 1.00000
Fe4 Fe 0.81528 0.70430 0.72874 1.00000
P1 P 0.77438 0.29764 0.12411 1.00000
P2 P 0.22403 0.70346 0.87629 1.00000
P3 P 0.53011 0.82499 0.12921 1.00000
P4 P 0.47272 0.17458 0.86945 1.00000
P5 P 0.99686 0.62798 0.35407 1.00000
P6 P 0.00594 0.37234 0.64727 1.00000
P7 P 0.66972 0.17067 0.39191 1.00000
P8 P 0.32964 0.82870 0.60803 1.00000
H1 H 0.49290 0.00566 0.99715 1.00000
H2 H 0.99948 0.49669 0.50205 1.00000
O1 O 0.06678 0.78265 0.31775 1.00000
O2 O 0.93852 0.21703 0.68099 1.00000
O3 O 0.70239 0.11386 0.49121 1.00000
O4 O 0.29728 0.88526 0.50869 1.00000
O5 O 0.11637 0.58223 0.44510 1.00000
O6 O 0.88847 0.41809 0.55487 1.00000
O7 O 0.85989 0.13022 0.12773 1.00000
O8 O 0.13669 0.87066 0.87221 1.00000
O9 O 0.73661 0.03733 0.33810 1.00000
O10 O 0.26551 0.96131 0.66213 1.00000
O11 O 0.70217 0.63324 0.37277 1.00000
O12 O 0.29926 0.37082 0.62926 1.00000
O13 O 0.38401 0.24601 0.38140 1.00000
O14 O 0.61484 0.75119 0.61814 1.00000
O15 O 0.75912 0.37020 0.02554 1.00000
O16 O 0.23867 0.63088 0.97482 1.00000
O17 O 0.50304 0.32870 0.18194 1.00000
O18 O 0.49649 0.67256 0.81876 1.00000
O19 O 0.63983 0.88843 0.03198 1.00000
O20 O 0.36512 0.10684 0.96788 1.00000
O21 O 0.98018 0.36374 0.16190 1.00000
O22 O 0.02062 0.63632 0.83776 1.00000
O23 O 0.64828 0.88064 0.20195 1.00000
O24 O 0.35753 0.11663 0.79757 1.00000
O25 O 0.22689 0.87309 0.13759 1.00000
O26 O 0.77525 0.13093 0.86172 1.00000
O27 O 0.19023 0.07951 0.26978 1.00000
O28 O 0.80937 0.92144 0.72909 1.00000
O29 O 0.84987 0.28561 0.35283 1.00000
O30 O 0.14862 0.71386 0.64688 1.00000
O31 O 0.60092 0.65800 0.13773 1.00000
O32 O 0.38822 0.33980 0.86522 1.00000
O33 O 0.12777 0.52163 0.28475 1.00000
O34 O 0.86782 0.47782 0.71602 1.00000
