Co5P4H12(O8F)2
Alexandria ALEXAlex-ID: agm005258607 · Space group: Aea2 (#41)
Basic Information
Formula
Co5P4H12(O8F)2
Alex-ID
agm005258607
Elements
5
Sites
78
Space group
Aea2 (#41)
Crystal system
orthorhombic
Volume
801.33
ų
Cell a
8.5158
Å
Cell b
10.0317
Å
Cell c
10.3013
Å
α angle
90.00
°
β angle
114.41
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Co5P4H12(O8F)2
Co
10.00 · 12.8%
P
8.00 · 10.3%
H
24.00 · 30.8%
O
32.00 · 41.0%
F
4.00 · 5.1%
Energy & Stability
Energy above hull
0.0655
eV/atom
Formation energy
-1.7237
eV/atom
Corrected total energy
-491.0627
eV
Raw total energy
-449.8495
eV
Electronic Structure
Indirect band gap
2.9611
eV
Direct band gap
2.9650
eV
DOS at Fermi level
0.0000
Total magnetisation
30.0564
μB
Additional Information
Prototype ID
A2B4C5D12E16_0_spg41
Decomposition
CoP2(H4O5)2 Co2P H2O CoF2 Co3(PO4)2
Computed at
2024-10-20 00:56:54
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: agm005258607).
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 agm005258607
data_agm005258607
_cell_length_a 8.51582
_cell_length_b 10.03169
_cell_length_c 10.30132
_cell_angle_alpha 90.00000
_cell_angle_beta 114.41460
_cell_angle_gamma 90.00000
_cell_volume 801.32879
_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
Co1 Co 0.03646 0.41724 0.35420 1.00000
Co2 Co 0.68226 0.58276 0.64580 1.00000
Co3 Co 0.53646 0.08276 0.35420 1.00000
Co4 Co 0.18226 0.91724 0.64580 1.00000
Co5 Co 0.06397 0.57504 0.64876 1.00000
Co6 Co 0.41520 0.42496 0.35124 1.00000
Co7 Co 0.56397 0.92496 0.64876 1.00000
Co8 Co 0.91520 0.07504 0.35124 1.00000
Co9 Co 0.04208 0.50000 1.00000 1.00000
Co10 Co 0.54208 0.00000 1.00000 1.00000
P1 P 0.81700 0.31310 0.53964 1.00000
P2 P 0.27736 0.68690 0.46036 1.00000
P3 P 0.31700 0.18690 0.53964 1.00000
P4 P 0.77736 0.81310 0.46036 1.00000
P5 P 0.78365 0.26940 0.07305 1.00000
P6 P 0.71060 0.73060 0.92695 1.00000
P7 P 0.28365 0.23060 0.07305 1.00000
P8 P 0.21060 0.76940 0.92695 1.00000
H1 H 0.84614 0.58719 0.14864 1.00000
H2 H 0.69750 0.41281 0.85136 1.00000
H3 H 0.34614 0.91281 0.14864 1.00000
H4 H 0.19750 0.08719 0.85136 1.00000
H5 H 0.87701 0.62527 0.30729 1.00000
H6 H 0.56972 0.37473 0.69271 1.00000
H7 H 0.37701 0.87473 0.30729 1.00000
H8 H 0.06972 0.12527 0.69271 1.00000
H9 H 0.10633 0.96351 0.22012 1.00000
H10 H 0.88621 0.03649 0.77988 1.00000
H11 H 0.60633 0.53649 0.22012 1.00000
H12 H 0.38621 0.46351 0.77988 1.00000
H13 H 0.90550 0.91721 0.14060 1.00000
H14 H 0.76489 0.08279 0.85940 1.00000
H15 H 0.40550 0.58279 0.14060 1.00000
H16 H 0.26489 0.41721 0.85940 1.00000
H17 H 0.64010 0.33531 0.07858 1.00000
H18 H 0.56152 0.66469 0.92142 1.00000
H19 H 0.14010 0.16469 0.07858 1.00000
H20 H 0.06152 0.83531 0.92142 1.00000
H21 H 0.89295 0.27698 0.68460 1.00000
H22 H 0.20835 0.72302 0.31540 1.00000
H23 H 0.39295 0.22302 0.68460 1.00000
H24 H 0.70835 0.77698 0.31540 1.00000
O1 O 0.95008 0.40081 0.51399 1.00000
O2 O 0.43609 0.59919 0.48601 1.00000
O3 O 0.45008 0.09919 0.51399 1.00000
O4 O 0.93609 0.90081 0.48601 1.00000
O5 O 0.83320 0.55306 0.23749 1.00000
O6 O 0.59571 0.44694 0.76251 1.00000
O7 O 0.33320 0.94694 0.23749 1.00000
O8 O 0.09571 0.05306 0.76251 1.00000
O9 O 0.91480 0.24990 0.23077 1.00000
O10 O 0.68403 0.75010 0.76923 1.00000
O11 O 0.41480 0.25010 0.23077 1.00000
O12 O 0.18403 0.74990 0.76923 1.00000
O13 O 0.13273 0.60719 0.47906 1.00000
O14 O 0.65366 0.39281 0.52094 1.00000
O15 O 0.63273 0.89281 0.47906 1.00000
O16 O 0.15366 0.10719 0.52094 1.00000
O17 O 0.27557 0.31615 0.45075 1.00000
O18 O 0.82483 0.68385 0.54925 1.00000
O19 O 0.77557 0.18385 0.45075 1.00000
O20 O 0.32483 0.81615 0.54925 1.00000
O21 O 0.85401 0.36047 0.98883 1.00000
O22 O 0.86519 0.63953 0.01117 1.00000
O23 O 0.35401 0.13953 0.98883 1.00000
O24 O 0.36519 0.86047 0.01117 1.00000
O25 O 0.71667 0.13839 0.99247 1.00000
O26 O 0.72420 0.86161 0.00753 1.00000
O27 O 0.21667 0.36161 0.99247 1.00000
O28 O 0.22420 0.63839 0.00753 1.00000
O29 O 0.99730 0.95289 0.23078 1.00000
O30 O 0.76652 0.04711 0.76922 1.00000
O31 O 0.49730 0.54711 0.23078 1.00000
O32 O 0.26652 0.45289 0.76922 1.00000
F1 F 0.15653 0.47680 0.22217 1.00000
F2 F 0.93436 0.52320 0.77783 1.00000
F3 F 0.65653 0.02320 0.22217 1.00000
F4 F 0.43436 0.97680 0.77783 1.00000
