BaSc2TcO8
Alexandria ALEXAlex-ID: agm004902913 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_198_spg10
BaSc2O4 BaO4 Ba(TcO4)2 Sc2O3
2023-01-07 18:06:40.487608
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004902913).
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 agm004902913
data_agm004902913
_cell_length_a 4.98647
_cell_length_b 4.60037
_cell_length_c 7.09256
_cell_angle_alpha 89.91472
_cell_angle_beta 89.96855
_cell_angle_gamma 89.79595
_cell_volume 162.69952
_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 0.00000 0.00000 0.50000 1.00000
Sc1 Sc 0.50002 0.49981 0.77373 1.00000
Sc2 Sc 0.49998 0.50019 0.22627 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
O1 O 0.16159 0.76745 0.18611 1.00000
O2 O 0.68501 0.73701 0.99970 1.00000
O3 O 0.83742 0.23156 0.18574 1.00000
O4 O 0.83841 0.23255 0.81389 1.00000
O5 O 0.31499 0.26299 0.00030 1.00000
O6 O 0.16258 0.76844 0.81426 1.00000
O7 O 0.52706 0.71984 0.49990 1.00000
O8 O 0.47294 0.28016 0.50010 1.00000
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