FePH5CO4
Alexandria ALEXAlex-ID: agm005268768 · Space group: Pc (#7)
Basic Information
Formula
FePH5CO4
Alex-ID
agm005268768
Elements
5
Sites
48
Space group
Pc (#7)
Crystal system
monoclinic
Volume
510.11
ų
Cell a
5.7723
Å
Cell b
9.0686
Å
Cell c
9.7450
Å
α angle
90.15
°
β angle
89.99
°
γ angle
89.96
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
FePH5CO4
Fe
4.00 · 8.3%
P
4.00 · 8.3%
H
20.00 · 41.7%
C
4.00 · 8.3%
O
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0275
eV/atom
Formation energy
-1.4259
eV/atom
Corrected total energy
-304.9539
eV
Raw total energy
-282.7852
eV
Electronic Structure
Indirect band gap
3.7670
eV
Direct band gap
3.8347
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0001
μB
Additional Information
Prototype ID
ABCD4E5_28_spg7
Decomposition
FeP2(H4O5)2 Fe3(PO4)2 H4C Fe2P2O7
Computed at
2024-10-19 05:44:18
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: agm005268768).
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 agm005268768
data_agm005268768
_cell_length_a 5.77230
_cell_length_b 9.06855
_cell_length_c 9.74502
_cell_angle_alpha 90.14863
_cell_angle_beta 89.99123
_cell_angle_gamma 89.96292
_cell_volume 510.11497
_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 0.51821 0.02321 0.86230 1.00000
Fe2 Fe 0.01208 0.97687 0.61226 1.00000
Fe3 Fe 0.48142 0.02365 0.36229 1.00000
Fe4 Fe 0.98799 0.97678 0.11244 1.00000
P1 P 0.97435 0.18984 0.33179 1.00000
P2 P 0.02472 0.18967 0.83179 1.00000
P3 P 0.47989 0.81074 0.07986 1.00000
P4 P 0.52073 0.81083 0.57996 1.00000
H1 H 0.48488 0.60151 0.43126 1.00000
H2 H 0.51631 0.60159 0.93086 1.00000
H3 H 0.00262 0.39772 0.18166 1.00000
H4 H 0.99729 0.39717 0.68116 1.00000
H5 H 0.33916 0.20697 0.04024 1.00000
H6 H 0.40072 0.19208 0.59555 1.00000
H7 H 0.14509 0.78838 0.28695 1.00000
H8 H 0.11273 0.80993 0.84354 1.00000
H9 H 0.88783 0.80972 0.34361 1.00000
H10 H 0.85556 0.78847 0.78696 1.00000
H11 H 0.59810 0.19175 0.09531 1.00000
H12 H 0.65948 0.20747 0.54055 1.00000
H13 H 0.35641 0.55730 0.08273 1.00000
H14 H 0.33570 0.57429 0.59067 1.00000
H15 H 0.85512 0.44464 0.33745 1.00000
H16 H 0.83740 0.42536 0.83702 1.00000
H17 H 0.16324 0.42480 0.33735 1.00000
H18 H 0.14568 0.44396 0.83662 1.00000
H19 H 0.66462 0.57392 0.09047 1.00000
H20 H 0.64396 0.55723 0.58344 1.00000
C1 C 0.00099 0.38305 0.29337 1.00000
C2 C 0.99916 0.38284 0.79291 1.00000
C3 C 0.50680 0.61711 0.04241 1.00000
C4 C 0.49384 0.61718 0.54281 1.00000
O1 O 0.50368 0.20597 0.01181 1.00000
O2 O 0.49502 0.20679 0.51211 1.00000
O3 O 0.98069 0.79286 0.25954 1.00000
O4 O 0.01992 0.79302 0.75949 1.00000
O5 O 0.45862 0.83129 0.23523 1.00000
O6 O 0.54176 0.83154 0.73540 1.00000
O7 O 0.96681 0.17022 0.48762 1.00000
O8 O 0.03218 0.17034 0.98761 1.00000
O9 O 0.18050 0.10600 0.26296 1.00000
O10 O 0.24800 0.12913 0.75843 1.00000
O11 O 0.69553 0.89138 0.01684 1.00000
O12 O 0.73385 0.87379 0.50032 1.00000
O13 O 0.26697 0.87407 0.00006 1.00000
O14 O 0.30510 0.89151 0.51695 1.00000
O15 O 0.75099 0.12989 0.25834 1.00000
O16 O 0.81833 0.10616 0.76308 1.00000
