Cs2InP2H3(O4F)2
Alexandria ALEXAlex-ID: agm006256196 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2E3F8_1_spg4
CsPH3O4F CsInP2O7 Cs5In3F14 CsInH4(OF2)2 CsP(HO2)2
2024-09-26 07:39:52.445993
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006256196).
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 agm006256196
data_agm006256196
_cell_length_a 8.90930
_cell_length_b 5.14383
_cell_length_c 12.12016
_cell_angle_alpha 82.38718
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 550.54637
_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 0.59198 0.48841 0.42026 1.00000
Cs2 Cs 0.09198 0.51159 0.57974 1.00000
Cs3 Cs 0.41131 0.51700 0.08464 1.00000
Cs4 Cs 0.91131 0.48300 0.91536 1.00000
In1 In 0.00367 0.49811 0.24955 1.00000
In2 In 0.50367 0.50189 0.75045 1.00000
P1 P 0.76144 0.01734 0.17170 1.00000
P2 P 0.26144 0.98266 0.82830 1.00000
P3 P 0.24638 0.97869 0.32507 1.00000
P4 P 0.74638 0.02131 0.67493 1.00000
H1 H 0.66025 0.09181 0.99806 1.00000
H2 H 0.16025 0.90819 0.00194 1.00000
H3 H 0.34000 0.91384 0.50054 1.00000
H4 H 0.84000 0.08616 0.49946 1.00000
H5 H 0.51766 0.01003 0.24824 1.00000
H6 H 0.01766 0.98997 0.75176 1.00000
O1 O 0.80979 0.75520 0.23536 1.00000
O2 O 0.30979 0.24480 0.76464 1.00000
O3 O 0.19423 0.23990 0.26071 1.00000
O4 O 0.69423 0.76010 0.73929 1.00000
O5 O 0.70816 0.94937 0.05201 1.00000
O6 O 0.20816 0.05063 0.94799 1.00000
O7 O 0.28981 0.05229 0.44704 1.00000
O8 O 0.78981 0.94771 0.55296 1.00000
O9 O 0.87935 0.23362 0.15486 1.00000
O10 O 0.37935 0.76638 0.84514 1.00000
O11 O 0.12547 0.76445 0.34179 1.00000
O12 O 0.62547 0.23555 0.65821 1.00000
O13 O 0.62128 0.12554 0.22998 1.00000
O14 O 0.12128 0.87446 0.77002 1.00000
O15 O 0.38882 0.87930 0.27141 1.00000
O16 O 0.88882 0.12070 0.72859 1.00000
F1 F 0.91095 0.31401 0.40332 1.00000
F2 F 0.41095 0.68599 0.59668 1.00000
F3 F 0.09045 0.68479 0.09295 1.00000
F4 F 0.59045 0.31521 0.90705 1.00000
