BaScV(PO4)3
Alexandria ALEXAlex-ID: agm010935633 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_11_spg161
BaV(PO4)2 ScPO4
2025-03-13 05:41:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010935633).
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 agm010935633
data_agm010935633
_cell_length_a 8.47399
_cell_length_b 8.47399
_cell_length_c 9.32411
_cell_angle_alpha 63.64824
_cell_angle_beta 116.35176
_cell_angle_gamma 119.77477
_cell_volume 498.81351
_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 0.01974 0.52044 0.00379 1.00000
Ba2 Ba 0.47956 0.98026 0.50379 1.00000
Sc1 Sc 0.15627 0.35030 0.45515 1.00000
Sc2 Sc 0.64970 0.84373 0.95515 1.00000
V1 V 0.34676 0.14775 0.04268 1.00000
V2 V 0.85225 0.65324 0.54268 1.00000
P1 P 0.04001 0.03363 0.24696 1.00000
P2 P 0.47196 0.76090 0.25177 1.00000
P3 P 0.74107 0.45746 0.24676 1.00000
P4 P 0.23910 0.52804 0.75177 1.00000
P5 P 0.54254 0.25893 0.74676 1.00000
P6 P 0.96637 0.95999 0.74696 1.00000
O1 O 0.13665 0.96857 0.90986 1.00000
O2 O 0.24539 0.35345 0.90814 1.00000
O3 O 0.10922 0.22169 0.28216 1.00000
O4 O 0.49963 0.24157 0.90404 1.00000
O5 O 0.03143 0.86335 0.40986 1.00000
O6 O 0.19724 0.04393 0.19235 1.00000
O7 O 0.28621 0.60789 0.29322 1.00000
O8 O 0.46629 0.95960 0.20524 1.00000
O9 O 0.26743 0.52388 0.60289 1.00000
O10 O 0.54507 0.29584 0.21397 1.00000
O11 O 0.04040 0.53371 0.70524 1.00000
O12 O 0.36789 0.24127 0.59447 1.00000
O13 O 0.64655 0.75461 0.40814 1.00000
O14 O 0.90159 0.39356 0.29069 1.00000
O15 O 0.39211 0.71379 0.79322 1.00000
O16 O 0.75843 0.50037 0.40404 1.00000
O17 O 0.60644 0.09841 0.79069 1.00000
O18 O 0.70416 0.45493 0.71397 1.00000
O19 O 0.77831 0.89078 0.78216 1.00000
O20 O 0.98767 0.14334 0.60524 1.00000
O21 O 0.47612 0.73257 0.10289 1.00000
O22 O 0.95607 0.80276 0.69235 1.00000
O23 O 0.75873 0.63211 0.09447 1.00000
O24 O 0.85666 0.01233 0.10524 1.00000
