Co2SnO4
Alexandria ALEXAlex-ID: agm005232492 · Space group: P1 (#1)
Basic Information
Formula
Co2SnO4
Alex-ID
agm005232492
Elements
3
Sites
70
Space group
P1 (#1)
Crystal system
triclinic
Volume
821.56
ų
Cell a
6.2026
Å
Cell b
6.1637
Å
Cell c
29.7871
Å
α angle
60.97
°
β angle
60.94
°
γ angle
60.79
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Co2SnO4
Co
20.00 · 28.6%
Sn
10.00 · 14.3%
O
40.00 · 57.1%
Energy & Stability
Energy above hull
0.1806
eV/atom
Formation energy
-1.4923
eV/atom
Corrected total energy
-485.2941
eV
Raw total energy
-419.7225
eV
Electronic Structure
Indirect band gap
0.3627
eV
Direct band gap
0.3627
eV
DOS at Fermi level
0.0393
Total magnetisation
17.9603
μB
Additional Information
Prototype ID
AB2C4_1791_spg1
Decomposition
Co2SnO4
Computed at
2023-05-04 04:50:13.122624
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: agm005232492).
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 agm005232492
data_agm005232492
_cell_length_a 6.20259
_cell_length_b 6.16373
_cell_length_c 29.78708
_cell_angle_alpha 60.96845
_cell_angle_beta 60.94133
_cell_angle_gamma 60.78673
_cell_volume 821.55767
_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 0.24445 0.24960 0.05012 1.00000
Co2 Co 0.03021 0.03262 0.19401 1.00000
Co3 Co 0.63205 0.63945 0.02656 1.00000
Co4 Co 0.23378 0.23810 0.25366 1.00000
Co5 Co 0.02212 0.02295 0.39592 1.00000
Co6 Co 0.63391 0.63778 0.12444 1.00000
Co7 Co 0.63170 0.63528 0.22415 1.00000
Co8 Co 0.22842 0.23146 0.45407 1.00000
Co9 Co 0.01687 0.01565 0.59645 1.00000
Co10 Co 0.62851 0.63126 0.32438 1.00000
Co11 Co 0.62515 0.62711 0.42490 1.00000
Co12 Co 0.22410 0.22210 0.65504 1.00000
Co13 Co 0.01022 0.00379 0.79969 1.00000
Co14 Co 0.62192 0.62312 0.52538 1.00000
Co15 Co 0.62080 0.61887 0.62553 1.00000
Co16 Co 0.19523 0.22278 0.85323 1.00000
Co17 Co 0.62160 0.61426 0.72578 1.00000
Co18 Co 0.62512 0.60988 0.82508 1.00000
Co19 Co 0.62122 0.12000 0.92417 1.00000
Co20 Co 0.62383 0.61695 0.92363 1.00000
Sn1 Sn 0.06452 0.04667 0.98373 1.00000
Sn2 Sn 0.13638 0.63778 0.12394 1.00000
Sn3 Sn 0.63507 0.13998 0.12345 1.00000
Sn4 Sn 0.12848 0.63131 0.32433 1.00000
Sn5 Sn 0.62861 0.13118 0.32431 1.00000
Sn6 Sn 0.12246 0.62320 0.52551 1.00000
Sn7 Sn 0.62193 0.12352 0.52545 1.00000
Sn8 Sn 0.12096 0.61616 0.72549 1.00000
Sn9 Sn 0.61977 0.11409 0.72626 1.00000
Sn10 Sn 0.12282 0.62374 0.92339 1.00000
O1 O 0.37587 0.37992 0.07895 1.00000
O2 O 0.39936 0.84673 0.07815 1.00000
O3 O 0.37745 0.38141 0.17256 1.00000
O4 O 0.84101 0.40447 0.07793 1.00000
O5 O 0.37711 0.37846 0.27747 1.00000
O6 O 0.43138 0.87305 0.17050 1.00000
O7 O 0.90608 0.90432 0.07111 1.00000
O8 O 0.87000 0.43378 0.17027 1.00000
O9 O 0.39286 0.83895 0.27757 1.00000
O10 O 0.37183 0.37612 0.37274 1.00000
O11 O 0.83543 0.39681 0.27705 1.00000
O12 O 0.88609 0.89160 0.16998 1.00000
O13 O 0.42154 0.86648 0.37155 1.00000
O14 O 0.37019 0.37027 0.47866 1.00000
O15 O 0.88712 0.88805 0.27525 1.00000
O16 O 0.86491 0.42370 0.37098 1.00000
O17 O 0.38628 0.83181 0.47835 1.00000
O18 O 0.36636 0.36852 0.57365 1.00000
O19 O 0.82975 0.38874 0.47781 1.00000
O20 O 0.88175 0.88589 0.37054 1.00000
O21 O 0.41439 0.85876 0.57244 1.00000
O22 O 0.36778 0.36079 0.67925 1.00000
O23 O 0.85803 0.41614 0.57202 1.00000
O24 O 0.88025 0.88001 0.47683 1.00000
O25 O 0.38577 0.82319 0.67836 1.00000
O26 O 0.36509 0.36282 0.77356 1.00000
O27 O 0.82651 0.38035 0.67856 1.00000
O28 O 0.87482 0.87751 0.57219 1.00000
O29 O 0.41555 0.84483 0.77358 1.00000
O30 O 0.27352 0.29154 0.90030 1.00000
O31 O 0.85772 0.40516 0.77313 1.00000
O32 O 0.87654 0.87111 0.67741 1.00000
O33 O 0.38827 0.82072 0.87508 1.00000
O34 O 0.36716 0.36228 0.97141 1.00000
O35 O 0.80433 0.37925 0.87839 1.00000
O36 O 0.87668 0.87032 0.77218 1.00000
O37 O 0.44674 0.84339 0.97357 1.00000
O38 O 0.86726 0.86866 0.87965 1.00000
O39 O 0.83541 0.42609 0.97805 1.00000
O40 O 0.90358 0.87736 0.97094 1.00000
