Fe2P3(O3F)3
Alexandria ALEXAlex-ID: agm005288209 · Space group: P6_3/m (#176)
Basic Information
Formula
Fe2P3(O3F)3
Alex-ID
agm005288209
Elements
4
Sites
102
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
1,403.75
ų
Cell a
14.7153
Å
Cell b
14.7153
Å
Cell c
7.4855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Fe2P3(O3F)3
Fe
12.00 · 11.8%
P
18.00 · 17.6%
O
54.00 · 52.9%
F
18.00 · 17.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.6008
eV/atom
Corrected total energy
-757.5198
eV
Raw total energy
-686.8002
eV
Electronic Structure
Indirect band gap
2.4638
eV
Direct band gap
2.4663
eV
DOS at Fermi level
0.0000
Total magnetisation
59.6366
μB
Additional Information
Prototype ID
A2B3C3D9_17_spg176
Decomposition
Fe2P3(O3F)3
Computed at
2023-05-04 11:00:58.796001
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: agm005288209).
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 agm005288209
data_agm005288209
_cell_length_a 14.71528
_cell_length_b 14.71528
_cell_length_c 7.48552
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1403.74964
_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 0.34729 0.02048 0.95184 1.00000
Fe2 Fe 0.67320 0.65271 0.95184 1.00000
Fe3 Fe 0.97952 0.32680 0.95184 1.00000
Fe4 Fe 0.65271 0.97952 0.45184 1.00000
Fe5 Fe 0.32680 0.34729 0.45184 1.00000
Fe6 Fe 0.02048 0.67320 0.45184 1.00000
Fe7 Fe 0.65271 0.97952 0.04816 1.00000
Fe8 Fe 0.32680 0.34729 0.04816 1.00000
Fe9 Fe 0.02048 0.67320 0.04816 1.00000
Fe10 Fe 0.34729 0.02048 0.54816 1.00000
Fe11 Fe 0.67320 0.65271 0.54816 1.00000
Fe12 Fe 0.97952 0.32680 0.54816 1.00000
P1 P 0.46193 0.89865 0.75000 1.00000
P2 P 0.43672 0.53807 0.75000 1.00000
P3 P 0.10135 0.56328 0.75000 1.00000
P4 P 0.53807 0.10135 0.25000 1.00000
P5 P 0.56328 0.46193 0.25000 1.00000
P6 P 0.89865 0.43672 0.25000 1.00000
P7 P 0.24332 0.11166 0.25000 1.00000
P8 P 0.86834 0.75668 0.25000 1.00000
P9 P 0.88834 0.13166 0.25000 1.00000
P10 P 0.75668 0.88834 0.75000 1.00000
P11 P 0.13166 0.24332 0.75000 1.00000
P12 P 0.11166 0.86834 0.75000 1.00000
P13 P 0.43073 0.25576 0.75000 1.00000
P14 P 0.82503 0.56927 0.75000 1.00000
P15 P 0.74424 0.17497 0.75000 1.00000
P16 P 0.56927 0.74424 0.25000 1.00000
P17 P 0.17497 0.43073 0.25000 1.00000
P18 P 0.25576 0.82503 0.25000 1.00000
O1 O 0.39037 0.13629 0.75000 1.00000
O2 O 0.74592 0.60963 0.75000 1.00000
O3 O 0.86371 0.25408 0.75000 1.00000
O4 O 0.60963 0.86371 0.25000 1.00000
O5 O 0.25408 0.39037 0.25000 1.00000
O6 O 0.13629 0.74592 0.25000 1.00000
O7 O 0.42066 0.97708 0.75000 1.00000
O8 O 0.55642 0.57934 0.75000 1.00000
O9 O 0.02292 0.44358 0.75000 1.00000
O10 O 0.57934 0.02292 0.25000 1.00000
O11 O 0.44358 0.42066 0.25000 1.00000
O12 O 0.97708 0.55642 0.25000 1.00000
O13 O 0.29110 0.88826 0.07859 1.00000
O14 O 0.59716 0.70890 0.07859 1.00000
O15 O 0.11174 0.40284 0.07859 1.00000
O16 O 0.70890 0.11174 0.57859 1.00000
O17 O 0.40284 0.29110 0.57859 1.00000
O18 O 0.88826 0.59716 0.57859 1.00000
O19 O 0.70890 0.11174 0.92141 1.00000
O20 O 0.40284 0.29110 0.92141 1.00000
O21 O 0.88826 0.59716 0.92141 1.00000
O22 O 0.29110 0.88826 0.42141 1.00000
O23 O 0.59716 0.70890 0.42141 1.00000
O24 O 0.11174 0.40284 0.42141 1.00000
O25 O 0.47997 0.09545 0.07887 1.00000
O26 O 0.61548 0.52003 0.07887 1.00000
O27 O 0.90455 0.38452 0.07887 1.00000
O28 O 0.52003 0.90455 0.57887 1.00000
O29 O 0.38452 0.47997 0.57887 1.00000
O30 O 0.09545 0.61548 0.57887 1.00000
O31 O 0.52003 0.90455 0.92113 1.00000
O32 O 0.38452 0.47997 0.92113 1.00000
O33 O 0.09545 0.61548 0.92113 1.00000
O34 O 0.47997 0.09545 0.42113 1.00000
O35 O 0.61548 0.52003 0.42113 1.00000
O36 O 0.90455 0.38452 0.42113 1.00000
O37 O 0.27020 0.07531 0.07860 1.00000
O38 O 0.80510 0.72979 0.07860 1.00000
O39 O 0.92469 0.19490 0.07860 1.00000
O40 O 0.72979 0.92469 0.57860 1.00000
O41 O 0.19490 0.27020 0.57860 1.00000
O42 O 0.07531 0.80510 0.57860 1.00000
O43 O 0.72979 0.92469 0.92140 1.00000
O44 O 0.19490 0.27020 0.92140 1.00000
O45 O 0.07531 0.80510 0.92140 1.00000
O46 O 0.27020 0.07531 0.42140 1.00000
O47 O 0.80510 0.72979 0.42140 1.00000
O48 O 0.92469 0.19490 0.42140 1.00000
O49 O 0.23119 0.94609 0.75000 1.00000
O50 O 0.71490 0.76881 0.75000 1.00000
O51 O 0.05391 0.28510 0.75000 1.00000
O52 O 0.76881 0.05391 0.25000 1.00000
O53 O 0.28510 0.23119 0.25000 1.00000
O54 O 0.94609 0.71490 0.25000 1.00000
F1 F 0.06067 0.93913 0.75000 1.00000
F2 F 0.87846 0.93933 0.75000 1.00000
F3 F 0.06087 0.12154 0.75000 1.00000
F4 F 0.93933 0.06087 0.25000 1.00000
F5 F 0.12154 0.06067 0.25000 1.00000
F6 F 0.93913 0.87846 0.25000 1.00000
F7 F 0.36144 0.78777 0.75000 1.00000
F8 F 0.42634 0.63856 0.75000 1.00000
F9 F 0.21223 0.57366 0.75000 1.00000
F10 F 0.63856 0.21223 0.25000 1.00000
F11 F 0.57366 0.36144 0.25000 1.00000
F12 F 0.78777 0.42634 0.25000 1.00000
F13 F 0.30905 0.75651 0.25000 1.00000
F14 F 0.44746 0.69095 0.25000 1.00000
F15 F 0.24349 0.55254 0.25000 1.00000
F16 F 0.69095 0.24349 0.75000 1.00000
F17 F 0.55254 0.30905 0.75000 1.00000
F18 F 0.75651 0.44746 0.75000 1.00000
