CoBi6P2(O7F)2
Alexandria ALEXAlex-ID: agm006233147 · Space group: C2/c (#15)
Basic Information
Formula
CoBi6P2(O7F)2
Alex-ID
agm006233147
Elements
5
Sites
50
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
758.03
ų
Cell a
8.8854
Å
Cell b
8.8854
Å
Cell c
17.2392
Å
α angle
69.59
°
β angle
69.59
°
γ angle
36.79
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CoBi6P2(O7F)2
Co
2.00 · 4.0%
Bi
12.00 · 24.0%
P
4.00 · 8.0%
O
28.00 · 56.0%
F
4.00 · 8.0%
Energy & Stability
Energy above hull
0.0854
eV/atom
Formation energy
-2.0541
eV/atom
Corrected total energy
-329.6757
eV
Raw total energy
-306.2635
eV
Electronic Structure
Indirect band gap
1.7713
eV
Direct band gap
1.8192
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0006
μB
Additional Information
Prototype ID
AB2C2D6E14_0_spg15
Decomposition
CoBiPO5 CoBi6P2O15 BiOF BiPO4
Computed at
2024-10-30 06:59:32
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: agm006233147).
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 agm006233147
data_agm006233147
_cell_length_a 8.88537
_cell_length_b 8.88537
_cell_length_c 17.23925
_cell_angle_alpha 69.59100
_cell_angle_beta 69.59100
_cell_angle_gamma 36.78778
_cell_volume 758.02646
_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 0.00000 0.00000 0.00000 1.00000
Co2 Co 0.00000 0.00000 0.50000 1.00000
Bi1 Bi 0.90578 0.86768 0.32468 1.00000
Bi2 Bi 0.09422 0.13232 0.67532 1.00000
Bi3 Bi 0.13232 0.09422 0.17532 1.00000
Bi4 Bi 0.86768 0.90578 0.82468 1.00000
Bi5 Bi 0.78675 0.81609 0.16528 1.00000
Bi6 Bi 0.21325 0.18391 0.83472 1.00000
Bi7 Bi 0.18391 0.21325 0.33472 1.00000
Bi8 Bi 0.81609 0.78675 0.66528 1.00000
Bi9 Bi 0.58441 0.53213 0.32710 1.00000
Bi10 Bi 0.41559 0.46787 0.67290 1.00000
Bi11 Bi 0.46787 0.41559 0.17290 1.00000
Bi12 Bi 0.53213 0.58441 0.82710 1.00000
P1 P 0.63620 0.64977 0.99140 1.00000
P2 P 0.36380 0.35023 0.00860 1.00000
P3 P 0.35023 0.36380 0.50860 1.00000
P4 P 0.64977 0.63620 0.49140 1.00000
O1 O 0.82708 0.05422 0.11023 1.00000
O2 O 0.17292 0.94578 0.88977 1.00000
O3 O 0.94578 0.17292 0.38977 1.00000
O4 O 0.05422 0.82708 0.61023 1.00000
O5 O 0.24014 0.75986 0.25000 1.00000
O6 O 0.75986 0.24014 0.75000 1.00000
O7 O 0.74384 0.25616 0.25000 1.00000
O8 O 0.25616 0.74384 0.75000 1.00000
O9 O 0.60199 0.18940 0.53827 1.00000
O10 O 0.39801 0.81060 0.46173 1.00000
O11 O 0.81060 0.39801 0.96173 1.00000
O12 O 0.18940 0.60199 0.03827 1.00000
O13 O 0.39684 0.76018 0.04938 1.00000
O14 O 0.60316 0.23982 0.95062 1.00000
O15 O 0.23982 0.60316 0.45062 1.00000
O16 O 0.76018 0.39684 0.54938 1.00000
O17 O 0.40154 0.16413 0.07948 1.00000
O18 O 0.59846 0.83587 0.92052 1.00000
O19 O 0.83587 0.59846 0.42052 1.00000
O20 O 0.16413 0.40154 0.57948 1.00000
O21 O 0.41724 0.91928 0.24696 1.00000
O22 O 0.58276 0.08072 0.75304 1.00000
O23 O 0.08072 0.58276 0.25304 1.00000
O24 O 0.91928 0.41724 0.74696 1.00000
O25 O 0.58356 0.07699 0.25946 1.00000
O26 O 0.41644 0.92301 0.74054 1.00000
O27 O 0.92301 0.41644 0.24054 1.00000
O28 O 0.07699 0.58356 0.75946 1.00000
F1 F 0.42595 0.20368 0.44632 1.00000
F2 F 0.57405 0.79632 0.55368 1.00000
F3 F 0.79632 0.57405 0.05368 1.00000
F4 F 0.20368 0.42595 0.94632 1.00000
