K2Ba(AsO3)4
Alexandria ALEXAlex-ID: agm020198720 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D12_12_spg5
Ba(AsO3)2 KAsO3
2024-09-14 07:58:44.891502
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020198720).
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 agm020198720
data_agm020198720
_cell_length_a 7.89371
_cell_length_b 7.89371
_cell_length_c 7.89371
_cell_angle_alpha 119.36199
_cell_angle_beta 119.36199
_cell_angle_gamma 91.10866
_cell_volume 351.08202
_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
K1 K 0.93067 0.43067 0.50000 1.00000
K2 K 0.56933 0.06933 0.50000 1.00000
Ba1 Ba 0.50000 0.50000 0.00000 1.00000
As1 As 0.05303 0.48999 0.11069 1.00000
As2 As 0.37929 0.94233 0.88931 1.00000
As3 As 0.05767 0.94697 0.43696 1.00000
As4 As 0.51001 0.62071 0.56304 1.00000
O1 O 0.12147 0.76430 0.24399 1.00000
O2 O 0.52031 0.87747 0.75601 1.00000
O3 O 0.12253 0.87853 0.64283 1.00000
O4 O 0.23570 0.47969 0.35717 1.00000
O5 O 0.09372 0.39387 0.89797 1.00000
O6 O 0.49590 0.19575 0.10203 1.00000
O7 O 0.80425 0.90628 0.30015 1.00000
O8 O 0.60613 0.50410 0.69985 1.00000
O9 O 0.82956 0.38566 0.05457 1.00000
O10 O 0.33109 0.77499 0.94543 1.00000
O11 O 0.22501 0.17044 0.55610 1.00000
O12 O 0.61434 0.66891 0.44390 1.00000
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