Ba5Ca3Sc5Cr3O24
Alexandria ALEXAlex-ID: agm010652467 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C5D5E24_0_spg1
Ba3Cr2O8 BaCrO4 CaO BaSc2O4 CaSc2O4
2024-05-31 16:49:16.479472
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010652467).
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 agm010652467
data_agm010652467
_cell_length_a 7.93363
_cell_length_b 8.23258
_cell_length_c 8.67307
_cell_angle_alpha 90.21039
_cell_angle_beta 90.10017
_cell_angle_gamma 89.97606
_cell_volume 566.46985
_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 0.25313 0.25379 0.73411 1.00000
Ba2 Ba 0.24470 0.74434 0.72056 1.00000
Ba3 Ba 0.74185 0.24878 0.75560 1.00000
Ba4 Ba 0.73720 0.74501 0.76097 1.00000
Ba5 Ba 0.73125 0.24484 0.25816 1.00000
Ca1 Ca 0.27647 0.25165 0.31647 1.00000
Ca2 Ca 0.26501 0.71283 0.29994 1.00000
Ca3 Ca 0.70195 0.74666 0.27554 1.00000
Sc1 Sc 0.98794 0.49317 0.50211 1.00000
Sc2 Sc 0.47111 0.99677 0.00787 1.00000
Sc3 Sc 0.47734 0.50475 0.00732 1.00000
Sc4 Sc 0.49773 0.99706 0.49764 1.00000
Sc5 Sc 0.50521 0.49894 0.50086 1.00000
Cr1 Cr 0.01853 0.96439 0.07526 1.00000
Cr2 Cr 0.01780 0.46142 0.03368 1.00000
Cr3 Cr 0.99424 0.99687 0.51363 1.00000
O1 O 0.19778 0.97650 0.96626 1.00000
O2 O 0.20581 0.54763 0.97552 1.00000
O3 O 0.23040 0.02777 0.49859 1.00000
O4 O 0.24463 0.48710 0.48832 1.00000
O5 O 0.82545 0.99915 0.00141 1.00000
O6 O 0.81624 0.52802 0.01904 1.00000
O7 O 0.76916 0.97335 0.44615 1.00000
O8 O 0.74970 0.52597 0.42874 1.00000
O9 O 0.97657 0.98168 0.70532 1.00000
O10 O 0.97318 0.51322 0.72367 1.00000
O11 O 0.04284 0.07840 0.23056 1.00000
O12 O 0.04919 0.43909 0.22368 1.00000
O13 O 0.50131 0.99131 0.74823 1.00000
O14 O 0.50639 0.50743 0.75010 1.00000
O15 O 0.46829 0.01167 0.24210 1.00000
O16 O 0.45783 0.49142 0.23691 1.00000
O17 O 0.01669 0.27402 0.96716 1.00000
O18 O 0.00944 0.77705 0.14187 1.00000
O19 O 0.97395 0.22978 0.49957 1.00000
O20 O 0.03207 0.77613 0.46309 1.00000
O21 O 0.50588 0.25028 0.99010 1.00000
O22 O 0.53165 0.75292 0.01954 1.00000
O23 O 0.51255 0.24829 0.49870 1.00000
O24 O 0.48152 0.75055 0.47565 1.00000
