CsK3Na12Cr4O16
Alexandria ALEXAlex-ID: agm010975008 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D12E16_1_spg87
CsK3Na12Cr4O16
2024-08-24 23:50:08.489499
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010975008).
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 agm010975008
data_agm010975008
_cell_length_a 9.63643
_cell_length_b 9.63643
_cell_length_c 9.63643
_cell_angle_alpha 98.10437
_cell_angle_beta 98.10437
_cell_angle_gamma 135.89344
_cell_volume 577.24068
_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
Cs1 Cs 0.00000 0.00000 0.00000 1.00000
K1 K 0.50000 0.50000 0.00000 1.00000
K2 K 0.75000 0.25000 0.50000 1.00000
K3 K 0.25000 0.75000 0.50000 1.00000
Na1 Na 0.93585 0.71206 0.64790 1.00000
Na2 Na 0.62116 0.97078 0.11637 1.00000
Na3 Na 0.14559 0.49521 0.11637 1.00000
Na4 Na 0.28794 0.93585 0.22379 1.00000
Na5 Na 0.50479 0.62116 0.65038 1.00000
Na6 Na 0.02922 0.14559 0.65038 1.00000
Na7 Na 0.97078 0.85441 0.34962 1.00000
Na8 Na 0.49521 0.37884 0.34962 1.00000
Na9 Na 0.71206 0.06415 0.77621 1.00000
Na10 Na 0.37884 0.02922 0.88363 1.00000
Na11 Na 0.85441 0.50479 0.88363 1.00000
Na12 Na 0.06415 0.28794 0.35210 1.00000
Cr1 Cr 0.56943 0.77798 0.34741 1.00000
Cr2 Cr 0.77798 0.43057 0.20855 1.00000
Cr3 Cr 0.22202 0.56943 0.79145 1.00000
Cr4 Cr 0.43057 0.22202 0.65259 1.00000
O1 O 0.66851 0.88077 0.54927 1.00000
O2 O 0.78290 0.90910 0.27060 1.00000
O3 O 0.36150 0.48769 0.27060 1.00000
O4 O 0.43950 0.84090 0.28040 1.00000
O5 O 0.88077 0.33149 0.21226 1.00000
O6 O 0.84090 0.56050 0.40139 1.00000
O7 O 0.51231 0.78290 0.87381 1.00000
O8 O 0.09090 0.36150 0.87381 1.00000
O9 O 0.48769 0.21710 0.12619 1.00000
O10 O 0.90910 0.63850 0.12619 1.00000
O11 O 0.15910 0.43950 0.59861 1.00000
O12 O 0.11923 0.66851 0.78774 1.00000
O13 O 0.56050 0.15910 0.71960 1.00000
O14 O 0.63850 0.51231 0.72940 1.00000
O15 O 0.21710 0.09090 0.72940 1.00000
O16 O 0.33149 0.11923 0.45073 1.00000
