CoP4O11
Alexandria ALEXAlex-ID: agm005260074 · Space group: P2_1/c (#14)
Basic Information
Formula
CoP4O11
Alex-ID
agm005260074
Elements
3
Sites
64
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
885.71
ų
Cell a
12.5441
Å
Cell b
8.3255
Å
Cell c
11.2553
Å
α angle
48.90
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CoP4O11
Co
4.00 · 6.3%
P
16.00 · 25.0%
O
44.00 · 68.8%
Energy & Stability
Energy above hull
0.0027
eV/atom
Formation energy
-2.4351
eV/atom
Corrected total energy
-489.0629
eV
Raw total energy
-450.6661
eV
Electronic Structure
Indirect band gap
3.1043
eV
Direct band gap
3.1395
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB
Additional Information
Prototype ID
AB4C11_0_spg14
Decomposition
CoP4O11
Computed at
2023-01-01 22:41:50.757678
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: agm005260074).
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 agm005260074
data_agm005260074
_cell_length_a 12.54410
_cell_length_b 8.32546
_cell_length_c 11.25528
_cell_angle_alpha 48.89540
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 885.71339
_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 0.46492 0.49353 0.73482 1.00000
Co2 Co 0.96492 0.50647 0.76518 1.00000
Co3 Co 0.03508 0.49353 0.23482 1.00000
Co4 Co 0.53508 0.50647 0.26518 1.00000
P1 P 0.20879 0.49999 0.60482 1.00000
P2 P 0.16448 0.85159 0.26258 1.00000
P3 P 0.49768 0.83636 0.34057 1.00000
P4 P 0.84775 0.85158 0.39846 1.00000
P5 P 0.34775 0.14842 0.10154 1.00000
P6 P 0.99768 0.16364 0.15943 1.00000
P7 P 0.70879 0.50001 0.89518 1.00000
P8 P 0.66448 0.14841 0.23742 1.00000
P9 P 0.33552 0.85159 0.76258 1.00000
P10 P 0.29121 0.49999 0.10482 1.00000
P11 P 0.00232 0.83636 0.84057 1.00000
P12 P 0.65225 0.85158 0.89846 1.00000
P13 P 0.15225 0.14842 0.60154 1.00000
P14 P 0.50232 0.16364 0.65943 1.00000
P15 P 0.83552 0.14841 0.73742 1.00000
P16 P 0.79121 0.50001 0.39518 1.00000
O1 O 0.90039 0.26883 0.76360 1.00000
O2 O 0.47292 0.71317 0.29112 1.00000
O3 O 0.78189 0.67506 0.41874 1.00000
O4 O 0.09966 0.49947 0.65513 1.00000
O5 O 0.30628 0.47239 0.69027 1.00000
O6 O 0.41755 0.21935 0.97016 1.00000
O7 O 0.22995 0.71813 0.42074 1.00000
O8 O 0.25566 0.99031 0.13109 1.00000
O9 O 0.90548 0.97811 0.23359 1.00000
O10 O 0.60173 0.98483 0.23618 1.00000
O11 O 0.51340 0.74301 0.50600 1.00000
O12 O 0.01340 0.25699 0.99400 1.00000
O13 O 0.10173 0.01517 0.26382 1.00000
O14 O 0.91755 0.78065 0.52984 1.00000
O15 O 0.80628 0.52761 0.80973 1.00000
O16 O 0.40548 0.02189 0.26641 1.00000
O17 O 0.59966 0.50053 0.84487 1.00000
O18 O 0.75566 0.00969 0.36891 1.00000
O19 O 0.72995 0.28187 0.07926 1.00000
O20 O 0.28189 0.32494 0.08126 1.00000
O21 O 0.40039 0.73117 0.73640 1.00000
O22 O 0.02708 0.71317 0.79112 1.00000
O23 O 0.97292 0.28683 0.20888 1.00000
O24 O 0.59961 0.26883 0.26360 1.00000
O25 O 0.71811 0.67506 0.91874 1.00000
O26 O 0.27005 0.71813 0.92074 1.00000
O27 O 0.24434 0.99031 0.63109 1.00000
O28 O 0.40034 0.49947 0.15513 1.00000
O29 O 0.59452 0.97811 0.73359 1.00000
O30 O 0.19372 0.47239 0.19027 1.00000
O31 O 0.08245 0.21935 0.47016 1.00000
O32 O 0.89827 0.98483 0.73618 1.00000
O33 O 0.98660 0.74301 0.00600 1.00000
O34 O 0.48660 0.25699 0.49400 1.00000
O35 O 0.39827 0.01517 0.76382 1.00000
O36 O 0.09452 0.02189 0.76641 1.00000
O37 O 0.74434 0.00969 0.86891 1.00000
O38 O 0.77005 0.28187 0.57926 1.00000
O39 O 0.58245 0.78065 0.02984 1.00000
O40 O 0.69372 0.52761 0.30973 1.00000
O41 O 0.90034 0.50053 0.34487 1.00000
O42 O 0.21811 0.32494 0.58126 1.00000
O43 O 0.52708 0.28683 0.70888 1.00000
O44 O 0.09961 0.73117 0.23640 1.00000
