Li2BPCO7
Alexandria ALEXAlex-ID: agm005258041 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E7_98_spg11
Li2B3PO8 BPO4 Li3PO4 CO2
2023-05-09 15:06:40.009137
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005258041).
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 agm005258041
data_agm005258041
_cell_length_a 5.00765
_cell_length_b 5.18436
_cell_length_c 10.28591
_cell_angle_alpha 73.06253
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 255.45383
_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
Li1 Li 0.99864 0.69411 0.16519 1.00000
Li2 Li 0.50136 0.69411 0.16519 1.00000
Li3 Li 0.00136 0.30589 0.83481 1.00000
Li4 Li 0.49864 0.30589 0.83481 1.00000
B1 B 0.75000 0.01598 0.34971 1.00000
B2 B 0.25000 0.98402 0.65029 1.00000
P1 P 0.25000 0.29457 0.39556 1.00000
P2 P 0.75000 0.70543 0.60444 1.00000
C1 C 0.75000 0.21402 0.09693 1.00000
C2 C 0.25000 0.78598 0.90307 1.00000
O1 O 0.25000 0.83398 0.01704 1.00000
O2 O 0.75000 0.98238 0.20664 1.00000
O3 O 0.75000 0.44334 0.11633 1.00000
O4 O 0.50341 0.15851 0.36065 1.00000
O5 O 0.99659 0.15851 0.36065 1.00000
O6 O 0.75000 0.74531 0.44721 1.00000
O7 O 0.25000 0.58702 0.31243 1.00000
O8 O 0.75000 0.41298 0.68757 1.00000
O9 O 0.25000 0.25469 0.55279 1.00000
O10 O 0.00341 0.84149 0.63935 1.00000
O11 O 0.49659 0.84149 0.63935 1.00000
O12 O 0.25000 0.55666 0.88367 1.00000
O13 O 0.25000 0.01762 0.79336 1.00000
O14 O 0.75000 0.16602 0.98296 1.00000
