BaCaInGa9(CoO10)2
Alexandria ALEXAlex-ID: agm010367011 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E9F20_0_spg1
CaGa4O7 BaGa4O7 Co3O4 InGaO3 BaO10 Ga2O3
2024-12-03 21:28:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010367011).
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
@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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm010367011
data_agm010367011
_cell_length_a 5.14807
_cell_length_b 9.62146
_cell_length_c 9.69853
_cell_angle_alpha 74.87723
_cell_angle_beta 73.80145
_cell_angle_gamma 74.11224
_cell_volume 434.74890
_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
Ba1 Ba 0.24585 0.71531 0.71612 1.00000
Ca1 Ca 0.99557 0.99753 0.99713 1.00000
In1 In 0.61432 0.26551 0.26105 1.00000
Ga1 Ga 0.33926 0.28116 0.00481 1.00000
Ga2 Ga 0.34556 0.99802 0.27919 1.00000
Ga3 Ga 0.64967 0.73204 0.00261 1.00000
Ga4 Ga 0.65147 0.99438 0.73162 1.00000
Ga5 Ga 0.84005 0.42357 0.84966 1.00000
Ga6 Ga 0.84125 0.84665 0.42096 1.00000
Ga7 Ga 0.15560 0.59305 0.15439 1.00000
Ga8 Ga 0.16248 0.14793 0.58770 1.00000
Ga9 Ga 0.50913 0.36567 0.62093 1.00000
Co1 Co 0.00522 0.49056 0.48635 1.00000
Co2 Co 0.50842 0.61778 0.36793 1.00000
O1 O 0.69800 0.61468 0.87236 1.00000
O2 O 0.69167 0.86823 0.61169 1.00000
O3 O 0.36932 0.40919 0.11223 1.00000
O4 O 0.37858 0.10886 0.40475 1.00000
O5 O 0.88785 0.52865 0.30603 1.00000
O6 O 0.89859 0.30468 0.53087 1.00000
O7 O 0.10998 0.45017 0.67714 1.00000
O8 O 0.11708 0.67728 0.45068 1.00000
O9 O 0.00144 0.74193 0.01328 1.00000
O10 O 0.00232 0.00965 0.73869 1.00000
O11 O 0.97780 0.27911 0.00961 1.00000
O12 O 0.98162 0.00778 0.27780 1.00000
O13 O 0.41511 0.67901 0.17943 1.00000
O14 O 0.42396 0.17232 0.67291 1.00000
O15 O 0.56311 0.34458 0.82504 1.00000
O16 O 0.57197 0.81770 0.33999 1.00000
O17 O 0.41695 0.42251 0.41064 1.00000
O18 O 0.61883 0.56019 0.55203 1.00000
O19 O 0.47818 0.92283 0.92315 1.00000
O20 O 0.53379 0.11150 0.11124 1.00000
