FeP2HO7
Alexandria ALEXAlex-ID: agm005240761 · Space group: P2_1/c (#14)
Basic Information
Formula
FeP2HO7
Alex-ID
agm005240761
Elements
4
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
531.49
ų
Cell a
12.9303
Å
Cell b
4.9897
Å
Cell c
9.0665
Å
α angle
65.31
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
FeP2HO7
Fe
4.00 · 9.1%
P
8.00 · 18.2%
H
4.00 · 9.1%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.3577
eV/atom
Corrected total energy
-332.6594
eV
Raw total energy
-302.0633
eV
Electronic Structure
Indirect band gap
2.4608
eV
Direct band gap
2.4608
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0043
μB
Additional Information
Prototype ID
ABC2D7_166_spg14
Decomposition
FeP2HO7
Computed at
2024-10-18 11:54:13
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: agm005240761).
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 agm005240761
data_agm005240761
_cell_length_a 12.93027
_cell_length_b 4.98970
_cell_length_c 9.06647
_cell_angle_alpha 65.31291
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 531.48830
_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 0.37517 0.08607 0.00946 1.00000
Fe2 Fe 0.12483 0.08607 0.50946 1.00000
Fe3 Fe 0.87517 0.91393 0.49054 1.00000
Fe4 Fe 0.62483 0.91393 0.99054 1.00000
P1 P 0.17511 0.76684 0.25867 1.00000
P2 P 0.46111 0.41102 0.24602 1.00000
P3 P 0.96111 0.58898 0.25398 1.00000
P4 P 0.67511 0.23316 0.24133 1.00000
P5 P 0.32489 0.76684 0.75867 1.00000
P6 P 0.82489 0.23316 0.74133 1.00000
P7 P 0.53889 0.58898 0.75398 1.00000
P8 P 0.03889 0.41102 0.74602 1.00000
H1 H 0.17267 0.42795 0.89521 1.00000
H2 H 0.82733 0.57205 0.10479 1.00000
H3 H 0.67267 0.57205 0.60479 1.00000
H4 H 0.32733 0.42795 0.39521 1.00000
O1 O 0.79593 0.53511 0.60398 1.00000
O2 O 0.51978 0.27737 0.89337 1.00000
O3 O 0.65045 0.00096 0.18016 1.00000
O4 O 0.92859 0.28997 0.82463 1.00000
O5 O 0.90573 0.57114 0.10690 1.00000
O6 O 0.08999 0.20017 0.68829 1.00000
O7 O 0.91001 0.79983 0.31171 1.00000
O8 O 0.20407 0.46489 0.39602 1.00000
O9 O 0.57141 0.28997 0.32463 1.00000
O10 O 0.09427 0.42886 0.89310 1.00000
O11 O 0.48022 0.72263 0.10663 1.00000
O12 O 0.41001 0.20017 0.18829 1.00000
O13 O 0.59427 0.57114 0.60690 1.00000
O14 O 0.24506 0.85919 0.62384 1.00000
O15 O 0.01978 0.72263 0.60663 1.00000
O16 O 0.25494 0.85919 0.12384 1.00000
O17 O 0.70407 0.53511 0.10398 1.00000
O18 O 0.58999 0.79983 0.81171 1.00000
O19 O 0.74506 0.14081 0.87616 1.00000
O20 O 0.98022 0.27737 0.39337 1.00000
O21 O 0.75494 0.14081 0.37616 1.00000
O22 O 0.07141 0.71003 0.17537 1.00000
O23 O 0.34955 0.99904 0.81984 1.00000
O24 O 0.15045 0.99904 0.31984 1.00000
O25 O 0.84955 0.00096 0.68016 1.00000
O26 O 0.29593 0.46489 0.89602 1.00000
O27 O 0.42859 0.71003 0.67537 1.00000
O28 O 0.40573 0.42886 0.39310 1.00000
