Li2Co(SO4)2
Alexandria ALEXAlex-ID: agm006227197 · Space group: Pbca (#61)
Basic Information
Formula
Li2Co(SO4)2
Alex-ID
agm006227197
Elements
4
Sites
104
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,188.74
ų
Cell a
9.2102
Å
Cell b
9.3120
Å
Cell c
13.8604
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2Co(SO4)2
Li
16.00 · 15.4%
Co
8.00 · 7.7%
S
16.00 · 15.4%
O
64.00 · 61.5%
Energy & Stability
Energy above hull
0.0080
eV/atom
Formation energy
-2.1493
eV/atom
Corrected total energy
-694.5052
eV
Raw total energy
-623.9513
eV
Electronic Structure
Indirect band gap
2.9191
eV
Direct band gap
2.9191
eV
DOS at Fermi level
0.0000
Total magnetisation
24.1125
μB
Additional Information
Prototype ID
AB2C2D8_18_spg61
Decomposition
Li2Co(SO4)2
Computed at
2024-11-04 21:24:00
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: agm006227197).
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 agm006227197
data_agm006227197
_cell_length_a 9.21020
_cell_length_b 9.31195
_cell_length_c 13.86042
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1188.73862
_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
Li1 Li 0.77655 0.96804 0.37377 1.00000
Li2 Li 0.72345 0.96804 0.87377 1.00000
Li3 Li 0.04529 0.77651 0.37237 1.00000
Li4 Li 0.45471 0.77651 0.87237 1.00000
Li5 Li 0.95471 0.72349 0.87237 1.00000
Li6 Li 0.54529 0.72349 0.37237 1.00000
Li7 Li 0.27655 0.53196 0.37377 1.00000
Li8 Li 0.22345 0.53196 0.87377 1.00000
Li9 Li 0.77655 0.46804 0.12623 1.00000
Li10 Li 0.72345 0.46804 0.62623 1.00000
Li11 Li 0.45471 0.27651 0.62763 1.00000
Li12 Li 0.04529 0.27651 0.12763 1.00000
Li13 Li 0.54529 0.22349 0.12763 1.00000
Li14 Li 0.95471 0.22349 0.62763 1.00000
Li15 Li 0.22345 0.03196 0.62623 1.00000
Li16 Li 0.27655 0.03196 0.12623 1.00000
Co1 Co 0.89668 0.86040 0.12281 1.00000
Co2 Co 0.60332 0.86040 0.62281 1.00000
Co3 Co 0.39668 0.63960 0.12281 1.00000
Co4 Co 0.10332 0.63960 0.62281 1.00000
Co5 Co 0.89668 0.36040 0.37719 1.00000
Co6 Co 0.60332 0.36040 0.87719 1.00000
Co7 Co 0.39668 0.13960 0.37719 1.00000
Co8 Co 0.10332 0.13960 0.87719 1.00000
S1 S 0.93313 0.92606 0.72757 1.00000
S2 S 0.56687 0.92606 0.22757 1.00000
S3 S 0.31427 0.83738 0.49072 1.00000
S4 S 0.18573 0.83738 0.99072 1.00000
S5 S 0.81427 0.66262 0.49072 1.00000
S6 S 0.68573 0.66262 0.99072 1.00000
S7 S 0.06687 0.57394 0.22757 1.00000
S8 S 0.43313 0.57394 0.72757 1.00000
S9 S 0.56687 0.42606 0.27243 1.00000
S10 S 0.93313 0.42606 0.77243 1.00000
S11 S 0.31427 0.33738 0.00928 1.00000
S12 S 0.18573 0.33738 0.50928 1.00000
S13 S 0.81427 0.16262 0.00928 1.00000
S14 S 0.68573 0.16262 0.50928 1.00000
S15 S 0.43313 0.07394 0.77243 1.00000
S16 S 0.06687 0.07394 0.27243 1.00000
O1 O 0.30373 0.99585 0.47713 1.00000
O2 O 0.19627 0.99585 0.97713 1.00000
O3 O 0.99823 0.98186 0.34613 1.00000
O4 O 0.50177 0.98186 0.84613 1.00000
O5 O 0.53556 0.97741 0.32888 1.00000
O6 O 0.96444 0.97741 0.82888 1.00000
O7 O 0.77146 0.92734 0.72133 1.00000
O8 O 0.72854 0.92734 0.22133 1.00000
O9 O 0.26857 0.81020 0.08170 1.00000
O10 O 0.23143 0.81020 0.58170 1.00000
O11 O 0.03153 0.79121 0.00369 1.00000
O12 O 0.46847 0.79121 0.50369 1.00000
O13 O 0.99051 0.77608 0.72289 1.00000
O14 O 0.50949 0.77608 0.22289 1.00000
O15 O 0.25581 0.75673 0.40706 1.00000
O16 O 0.24419 0.75673 0.90706 1.00000
O17 O 0.75581 0.74327 0.40706 1.00000
O18 O 0.74419 0.74327 0.90706 1.00000
O19 O 0.00949 0.72392 0.22289 1.00000
O20 O 0.49051 0.72392 0.72289 1.00000
O21 O 0.96847 0.70879 0.50369 1.00000
O22 O 0.53153 0.70879 0.00369 1.00000
O23 O 0.76857 0.68980 0.08170 1.00000
O24 O 0.73143 0.68980 0.58170 1.00000
O25 O 0.22854 0.57266 0.22133 1.00000
O26 O 0.27146 0.57266 0.72133 1.00000
O27 O 0.46444 0.52259 0.82888 1.00000
O28 O 0.03556 0.52259 0.32888 1.00000
O29 O 0.49823 0.51814 0.34613 1.00000
O30 O 0.00177 0.51814 0.84613 1.00000
O31 O 0.80373 0.50415 0.47713 1.00000
O32 O 0.69627 0.50415 0.97713 1.00000
O33 O 0.30373 0.49585 0.02287 1.00000
O34 O 0.19627 0.49585 0.52287 1.00000
O35 O 0.50177 0.48186 0.65387 1.00000
O36 O 0.99823 0.48186 0.15387 1.00000
O37 O 0.53556 0.47741 0.17112 1.00000
O38 O 0.96444 0.47741 0.67112 1.00000
O39 O 0.72854 0.42734 0.27867 1.00000
O40 O 0.77146 0.42734 0.77867 1.00000
O41 O 0.26857 0.31020 0.41830 1.00000
O42 O 0.23143 0.31020 0.91830 1.00000
O43 O 0.46847 0.29121 0.99631 1.00000
O44 O 0.03153 0.29121 0.49631 1.00000
O45 O 0.50949 0.27608 0.27711 1.00000
O46 O 0.99051 0.27608 0.77711 1.00000
O47 O 0.25581 0.25673 0.09294 1.00000
O48 O 0.24419 0.25673 0.59294 1.00000
O49 O 0.75581 0.24327 0.09294 1.00000
O50 O 0.74419 0.24327 0.59294 1.00000
O51 O 0.49051 0.22392 0.77711 1.00000
O52 O 0.00949 0.22392 0.27711 1.00000
O53 O 0.53153 0.20879 0.49631 1.00000
O54 O 0.96847 0.20879 0.99631 1.00000
O55 O 0.76857 0.18980 0.41830 1.00000
O56 O 0.73143 0.18980 0.91830 1.00000
O57 O 0.27146 0.07266 0.77867 1.00000
O58 O 0.22854 0.07266 0.27867 1.00000
O59 O 0.46444 0.02259 0.67112 1.00000
O60 O 0.03556 0.02259 0.17112 1.00000
O61 O 0.00177 0.01814 0.65387 1.00000
O62 O 0.49823 0.01814 0.15387 1.00000
O63 O 0.80373 0.00415 0.02287 1.00000
O64 O 0.69627 0.00415 0.52287 1.00000
