FeP2H6NO8
Alexandria ALEXAlex-ID: agm005241328 · Space group: P-1 (#2)
Basic Information
Formula
FeP2H6NO8
Alex-ID
agm005241328
Elements
5
Sites
54
Space group
P-1 (#2)
Crystal system
triclinic
Volume
506.94
ų
Cell a
7.1981
Å
Cell b
8.8669
Å
Cell c
9.5847
Å
α angle
64.52
°
β angle
70.85
°
γ angle
69.97
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
FeP2H6NO8
Fe
3.00 · 5.6%
P
6.00 · 11.1%
H
18.00 · 33.3%
N
3.00 · 5.6%
O
24.00 · 44.4%
Energy & Stability
Energy above hull
0.0695
eV/atom
Formation energy
-1.7768
eV/atom
Corrected total energy
-354.9656
eV
Raw total energy
-329.9116
eV
Electronic Structure
Indirect band gap
2.0841
eV
Direct band gap
2.1055
eV
DOS at Fermi level
0.0000
Total magnetisation
15.0650
μB
Additional Information
Prototype ID
ABC2D6E8_10_spg2
Decomposition
PH6NO4 FeP3H5NO10 FeP2(H4O5)2 Fe3P4H12(NO8)2 N2
Computed at
2024-10-18 16:39:58
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: agm005241328).
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 agm005241328
data_agm005241328
_cell_length_a 7.19808
_cell_length_b 8.86693
_cell_length_c 9.58468
_cell_angle_alpha 64.52269
_cell_angle_beta 70.85183
_cell_angle_gamma 69.96999
_cell_volume 506.93916
_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
Fe1 Fe 0.50000 0.50000 0.50000 1.00000
Fe2 Fe 0.29782 0.27922 0.05007 1.00000
Fe3 Fe 0.70218 0.72078 0.94993 1.00000
P1 P 0.95397 0.55909 0.22285 1.00000
P2 P 0.04603 0.44091 0.77715 1.00000
P3 P 0.41378 0.87759 0.23462 1.00000
P4 P 0.58622 0.12241 0.76538 1.00000
P5 P 0.58900 0.34616 0.22319 1.00000
P6 P 0.41100 0.65384 0.77681 1.00000
H1 H 0.80833 0.80051 0.41853 1.00000
H2 H 0.19167 0.19949 0.58147 1.00000
H3 H 0.15561 0.18698 0.42190 1.00000
H4 H 0.84439 0.81302 0.57810 1.00000
H5 H 0.95788 0.20227 0.57411 1.00000
H6 H 0.04212 0.79773 0.42589 1.00000
H7 H 0.10500 0.73147 0.74148 1.00000
H8 H 0.89500 0.26853 0.25852 1.00000
H9 H 0.14661 0.01882 0.59857 1.00000
H10 H 0.85339 0.98118 0.40143 1.00000
H11 H 0.42027 0.95880 0.77015 1.00000
H12 H 0.57973 0.04120 0.22985 1.00000
H13 H 0.76961 0.46533 0.69835 1.00000
H14 H 0.23039 0.53467 0.30165 1.00000
H15 H 0.03863 0.12880 0.97140 1.00000
H16 H 0.96137 0.87120 0.02860 1.00000
H17 H 0.86710 0.06608 0.96187 1.00000
H18 H 0.13290 0.93392 0.03813 1.00000
N1 N 0.11287 0.15217 0.54318 1.00000
N2 N 0.88713 0.84783 0.45682 1.00000
N3 N 0.00000 0.00000 0.00000 1.00000
O1 O 0.50935 0.75849 0.81290 1.00000
O2 O 0.49065 0.24151 0.18710 1.00000
O3 O 0.23866 0.45544 0.64875 1.00000
O4 O 0.76134 0.54456 0.35125 1.00000
O5 O 0.33771 0.73751 0.38822 1.00000
O6 O 0.66229 0.26249 0.61178 1.00000
O7 O 0.66814 0.48682 0.07660 1.00000
O8 O 0.33186 0.51318 0.92340 1.00000
O9 O 0.91038 0.70764 0.06424 1.00000
O10 O 0.08962 0.29236 0.93576 1.00000
O11 O 0.05826 0.38139 0.20464 1.00000
O12 O 0.94174 0.61861 0.79536 1.00000
O13 O 0.22032 0.78963 0.70763 1.00000
O14 O 0.77968 0.21037 0.29237 1.00000
O15 O 0.24770 0.04735 0.20686 1.00000
O16 O 0.75230 0.95265 0.79314 1.00000
O17 O 0.43785 0.41321 0.35380 1.00000
O18 O 0.56215 0.58679 0.64620 1.00000
O19 O 0.90024 0.38214 0.72923 1.00000
O20 O 0.09976 0.61786 0.27077 1.00000
O21 O 0.47395 0.82095 0.09185 1.00000
O22 O 0.52605 0.17905 0.90815 1.00000
O23 O 0.39874 0.08708 0.73985 1.00000
O24 O 0.60126 0.91292 0.26015 1.00000
