Al2CoO4
Alexandria ALEXAlex-ID: agm005288057 · Space group: Cm (#8)
Basic Information
Formula
Al2CoO4
Alex-ID
agm005288057
Elements
3
Sites
84
Space group
Cm (#8)
Crystal system
monoclinic
Volume
817.45
ų
Cell a
5.7721
Å
Cell b
5.7721
Å
Cell c
28.2982
Å
α angle
89.70
°
β angle
90.30
°
γ angle
119.88
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Al2CoO4
Al
24.00 · 28.6%
Co
12.00 · 14.3%
O
48.00 · 57.1%
Energy & Stability
Energy above hull
0.0704
eV/atom
Formation energy
-2.8063
eV/atom
Corrected total energy
-649.0996
eV
Raw total energy
-592.9016
eV
Electronic Structure
Indirect band gap
0.7506
eV
Direct band gap
0.9457
eV
DOS at Fermi level
-0.0929
Total magnetisation
8.0165
μB
Additional Information
Prototype ID
AB2C4_24_spg156
Decomposition
Al2CoO4
Computed at
2023-05-03 13:19:27.217620
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: agm005288057).
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 agm005288057
data_agm005288057
_cell_length_a 5.77215
_cell_length_b 5.77215
_cell_length_c 28.29821
_cell_angle_alpha 89.70068
_cell_angle_beta 90.29932
_cell_angle_gamma 119.88477
_cell_volume 817.44671
_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
Al1 Al 0.99917 0.00083 0.95599 1.00000
Al2 Al 0.50274 0.49726 0.89597 1.00000
Al3 Al 0.99328 0.49732 0.89606 1.00000
Al4 Al 0.33813 0.66187 0.79158 1.00000
Al5 Al 0.50268 0.00672 0.89606 1.00000
Al6 Al 0.83977 0.16023 0.73000 1.00000
Al7 Al 0.33550 0.15842 0.72988 1.00000
Al8 Al 0.84158 0.66450 0.72988 1.00000
Al9 Al 0.16907 0.83093 0.56260 1.00000
Al10 Al 0.00391 0.99609 0.64572 1.00000
Al11 Al 0.66839 0.83097 0.56264 1.00000
Al12 Al 0.16903 0.33161 0.56264 1.00000
Al13 Al 0.50021 0.49979 0.39553 1.00000
Al14 Al 0.33454 0.66546 0.47903 1.00000
Al15 Al 0.00015 0.49978 0.39554 1.00000
Al16 Al 0.50022 0.99985 0.39554 1.00000
Al17 Al 0.83128 0.16872 0.22854 1.00000
Al18 Al 0.66582 0.33418 0.31206 1.00000
Al19 Al 0.33173 0.16906 0.22854 1.00000
Al20 Al 0.83094 0.66827 0.22854 1.00000
Al21 Al 0.16357 0.83643 0.06227 1.00000
Al22 Al 0.65745 0.83730 0.06244 1.00000
Al23 Al 0.99644 0.00356 0.14519 1.00000
Al24 Al 0.16270 0.34255 0.06244 1.00000
Co1 Co 0.66149 0.33851 0.00177 1.00000
Co2 Co 0.32987 0.67013 0.98048 1.00000
Co3 Co 0.99928 0.00072 0.83511 1.00000
Co4 Co 0.66801 0.33199 0.81345 1.00000
Co5 Co 0.66815 0.33185 0.49984 1.00000
Co6 Co 0.33854 0.66146 0.66712 1.00000
Co7 Co 0.66949 0.33051 0.62636 1.00000
Co8 Co 0.00083 0.99917 0.45834 1.00000
Co9 Co 0.99958 0.00042 0.33286 1.00000
Co10 Co 0.33205 0.66795 0.29107 1.00000
Co11 Co 0.66272 0.33728 0.12310 1.00000
Co12 Co 0.33037 0.66963 0.16699 1.00000
O1 O 0.17097 0.34307 0.93238 1.00000
O2 O 0.33323 0.66677 0.85730 1.00000
O3 O 0.65693 0.82903 0.93238 1.00000
O4 O 0.17403 0.82597 0.93387 1.00000
O5 O 0.81546 0.18454 0.85847 1.00000
O6 O 0.50727 0.99671 0.76675 1.00000
O7 O 0.67084 0.32916 0.69780 1.00000
O8 O 0.35979 0.18070 0.85969 1.00000
O9 O 0.66685 0.33315 0.93166 1.00000
O10 O 0.00329 0.49273 0.76675 1.00000
O11 O 0.50887 0.49113 0.76807 1.00000
O12 O 0.81930 0.64021 0.85969 1.00000
O13 O 0.85494 0.70127 0.60211 1.00000
O14 O 0.15124 0.84876 0.68963 1.00000
O15 O 0.00146 0.99854 0.52844 1.00000
O16 O 0.71107 0.84823 0.68992 1.00000
O17 O 0.00577 0.99423 0.76453 1.00000
O18 O 0.29873 0.14506 0.60211 1.00000
O19 O 0.85473 0.14527 0.60221 1.00000
O20 O 0.15177 0.28893 0.68992 1.00000
O21 O 0.48251 0.51749 0.52347 1.00000
O22 O 0.18692 0.37126 0.43510 1.00000
O23 O 0.04029 0.51789 0.52339 1.00000
O24 O 0.33604 0.66396 0.59733 1.00000
O25 O 0.33289 0.66711 0.36117 1.00000
O26 O 0.62874 0.81308 0.43510 1.00000
O27 O 0.48211 0.95971 0.52339 1.00000
O28 O 0.18647 0.81353 0.43502 1.00000
O29 O 0.81392 0.18608 0.35646 1.00000
O30 O 0.51827 0.04042 0.26806 1.00000
O31 O 0.66749 0.33251 0.43019 1.00000
O32 O 0.66404 0.33596 0.19375 1.00000
O33 O 0.37166 0.18654 0.35638 1.00000
O34 O 0.95958 0.48173 0.26806 1.00000
O35 O 0.81346 0.62834 0.35638 1.00000
O36 O 0.51789 0.48211 0.26802 1.00000
O37 O 0.84992 0.71403 0.10072 1.00000
O38 O 0.14486 0.85514 0.18950 1.00000
O39 O 0.99882 0.00118 0.26328 1.00000
O40 O 0.99552 0.00448 0.02087 1.00000
O41 O 0.70297 0.85545 0.18962 1.00000
O42 O 0.28597 0.15008 0.10072 1.00000
O43 O 0.14455 0.29703 0.18962 1.00000
O44 O 0.85070 0.14930 0.10093 1.00000
O45 O 0.47831 0.52169 0.02597 1.00000
O46 O 0.02027 0.51856 0.02721 1.00000
O47 O 0.32920 0.67080 0.09823 1.00000
O48 O 0.48144 0.97973 0.02721 1.00000
