NaFe3P2(H4O7)2
Alexandria ALEXAlex-ID: agm005276398 · Space group: P4_12_12 (#92)
Basic Information
Formula
NaFe3P2(H4O7)2
Alex-ID
agm005276398
Elements
5
Sites
112
Space group
P4_12_12 (#92)
Crystal system
tetragonal
Volume
997.21
ų
Cell a
7.1708
Å
Cell b
7.1708
Å
Cell c
19.3931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaFe3P2(H4O7)2
Na
4.00 · 3.6%
Fe
12.00 · 10.7%
P
8.00 · 7.1%
H
32.00 · 28.6%
O
56.00 · 50.0%
Energy & Stability
Energy above hull
0.2020
eV/atom
Formation energy
-1.7321
eV/atom
Corrected total energy
-725.4331
eV
Raw total energy
-653.3089
eV
Electronic Structure
Indirect band gap
2.0055
eV
Direct band gap
2.0055
eV
DOS at Fermi level
0.0000
Total magnetisation
-12.1326
μB
Additional Information
Prototype ID
AB2C3D8E14_0_spg92
Decomposition
Na3Fe3(PO4)4 FeHO2 Fe4P3(HO5)3 H2O
Computed at
2023-04-30 00:08:13.323663
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: agm005276398).
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 agm005276398
data_agm005276398
_cell_length_a 7.17082
_cell_length_b 7.17082
_cell_length_c 19.39312
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 997.20737
_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 0.87114 0.12886 0.25000 1.00000
Na2 Na 0.12886 0.87114 0.75000 1.00000
Na3 Na 0.62886 0.62886 0.00000 1.00000
Na4 Na 0.37114 0.37114 0.50000 1.00000
Fe1 Fe 0.88666 0.39104 0.49373 1.00000
Fe2 Fe 0.11334 0.60896 0.99373 1.00000
Fe3 Fe 0.89104 0.61334 0.24373 1.00000
Fe4 Fe 0.10896 0.38666 0.74373 1.00000
Fe5 Fe 0.60896 0.11334 0.00627 1.00000
Fe6 Fe 0.39104 0.88666 0.50627 1.00000
Fe7 Fe 0.61334 0.89104 0.75627 1.00000
Fe8 Fe 0.38666 0.10896 0.25627 1.00000
Fe9 Fe 0.60745 0.39255 0.75000 1.00000
Fe10 Fe 0.39255 0.60745 0.25000 1.00000
Fe11 Fe 0.89255 0.89255 0.50000 1.00000
Fe12 Fe 0.10745 0.10745 0.00000 1.00000
P1 P 0.63669 0.12969 0.39965 1.00000
P2 P 0.36331 0.87031 0.89965 1.00000
P3 P 0.62969 0.86331 0.14965 1.00000
P4 P 0.37031 0.13669 0.64965 1.00000
P5 P 0.87031 0.36331 0.10035 1.00000
P6 P 0.12969 0.63669 0.60035 1.00000
P7 P 0.86331 0.62969 0.85035 1.00000
P8 P 0.13669 0.37031 0.35035 1.00000
H1 H 0.59307 0.14388 0.83811 1.00000
H2 H 0.40693 0.85612 0.33811 1.00000
H3 H 0.64388 0.90693 0.58811 1.00000
H4 H 0.35612 0.09307 0.08811 1.00000
H5 H 0.85612 0.40693 0.66189 1.00000
H6 H 0.14388 0.59307 0.16189 1.00000
H7 H 0.90693 0.64388 0.41189 1.00000
H8 H 0.09307 0.35612 0.91189 1.00000
H9 H 0.62073 0.39589 0.59928 1.00000
H10 H 0.37927 0.60411 0.09928 1.00000
H11 H 0.89589 0.87927 0.34928 1.00000
H12 H 0.10411 0.12073 0.84928 1.00000
H13 H 0.60411 0.37927 0.90072 1.00000
H14 H 0.39589 0.62073 0.40072 1.00000
H15 H 0.87927 0.89589 0.65072 1.00000
H16 H 0.12073 0.10411 0.15072 1.00000
H17 H 0.65497 0.60184 0.56190 1.00000
H18 H 0.34503 0.39816 0.06190 1.00000
H19 H 0.10184 0.84503 0.31190 1.00000
H20 H 0.89816 0.15497 0.81190 1.00000
H21 H 0.39816 0.34503 0.93810 1.00000
H22 H 0.60184 0.65497 0.43810 1.00000
H23 H 0.84503 0.10184 0.68810 1.00000
H24 H 0.15497 0.89816 0.18810 1.00000
H25 H 0.01191 0.15164 0.56747 1.00000
H26 H 0.98809 0.84836 0.06747 1.00000
H27 H 0.65164 0.48809 0.31747 1.00000
H28 H 0.34836 0.51191 0.81747 1.00000
H29 H 0.84836 0.98809 0.93253 1.00000
H30 H 0.15164 0.01191 0.43253 1.00000
H31 H 0.48809 0.65164 0.68253 1.00000
H32 H 0.51191 0.34836 0.18253 1.00000
O1 O 0.45501 0.06865 0.43645 1.00000
O2 O 0.54499 0.93135 0.93645 1.00000
O3 O 0.56865 0.04499 0.18645 1.00000
O4 O 0.43135 0.95501 0.68645 1.00000
O5 O 0.93135 0.54499 0.06355 1.00000
O6 O 0.06865 0.45501 0.56355 1.00000
O7 O 0.04499 0.56865 0.81355 1.00000
O8 O 0.95501 0.43135 0.31355 1.00000
O9 O 0.79669 0.98472 0.40980 1.00000
O10 O 0.20331 0.01528 0.90980 1.00000
O11 O 0.48472 0.70331 0.15980 1.00000
O12 O 0.51528 0.29669 0.65980 1.00000
O13 O 0.01528 0.20331 0.09020 1.00000
O14 O 0.98472 0.79669 0.59020 1.00000
O15 O 0.70331 0.48472 0.84020 1.00000
O16 O 0.29669 0.51528 0.34020 1.00000
O17 O 0.69285 0.32223 0.42935 1.00000
O18 O 0.30715 0.67777 0.92935 1.00000
O19 O 0.82223 0.80715 0.17935 1.00000
O20 O 0.17777 0.19285 0.67935 1.00000
O21 O 0.67777 0.30715 0.07065 1.00000
O22 O 0.32223 0.69285 0.57065 1.00000
O23 O 0.80715 0.82223 0.82065 1.00000
O24 O 0.19285 0.17777 0.32065 1.00000
O25 O 0.60046 0.15273 0.32135 1.00000
O26 O 0.39954 0.84727 0.82135 1.00000
O27 O 0.65273 0.89954 0.07135 1.00000
O28 O 0.34727 0.10046 0.57135 1.00000
O29 O 0.84727 0.39954 0.17865 1.00000
O30 O 0.15273 0.60046 0.67865 1.00000
O31 O 0.89954 0.65273 0.92865 1.00000
O32 O 0.10046 0.34727 0.42865 1.00000
O33 O 0.64755 0.14396 0.79186 1.00000
O34 O 0.35245 0.85604 0.29186 1.00000
O35 O 0.64396 0.85245 0.54186 1.00000
O36 O 0.35604 0.14755 0.04186 1.00000
O37 O 0.85604 0.35245 0.70814 1.00000
O38 O 0.14396 0.64755 0.20814 1.00000
O39 O 0.85245 0.64396 0.45814 1.00000
O40 O 0.14755 0.35604 0.95814 1.00000
O41 O 0.67667 0.46503 0.55852 1.00000
O42 O 0.32333 0.53497 0.05852 1.00000
O43 O 0.96503 0.82333 0.30852 1.00000
O44 O 0.03497 0.17667 0.80852 1.00000
O45 O 0.53497 0.32333 0.94148 1.00000
O46 O 0.46503 0.67667 0.44148 1.00000
O47 O 0.82333 0.96503 0.69148 1.00000
O48 O 0.17667 0.03497 0.19148 1.00000
O49 O 0.90389 0.14241 0.53655 1.00000
O50 O 0.09611 0.85759 0.03655 1.00000
O51 O 0.64241 0.59611 0.28655 1.00000
O52 O 0.35759 0.40389 0.78655 1.00000
O53 O 0.85759 0.09611 0.96345 1.00000
O54 O 0.14241 0.90389 0.46345 1.00000
O55 O 0.59611 0.64241 0.71345 1.00000
O56 O 0.40389 0.35759 0.21345 1.00000
