CsBa3(FeP)8
Alexandria ALEXAlex-ID: agm021055079 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8D8_1_spg2
Ba(FeP)2 CsBa(FeP)4
2024-09-21 21:45:56.335433
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021055079).
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 agm021055079
data_agm021055079
_cell_length_a 6.89800
_cell_length_b 7.63290
_cell_length_c 8.52837
_cell_angle_alpha 63.40005
_cell_angle_beta 68.27536
_cell_angle_gamma 73.96407
_cell_volume 369.67310
_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
Ba1 Ba 0.99972 0.24476 0.51052 1.00000
Ba2 Ba 0.00000 0.50000 0.00000 1.00000
Ba3 Ba 0.00028 0.75524 0.48948 1.00000
Fe1 Fe 0.50339 0.93669 0.37495 1.00000
Fe2 Fe 0.50046 0.43705 0.37569 1.00000
Fe3 Fe 0.49998 0.18896 0.87420 1.00000
Fe4 Fe 0.49709 0.68723 0.87487 1.00000
Fe5 Fe 0.49661 0.06331 0.62505 1.00000
Fe6 Fe 0.49954 0.56295 0.62431 1.00000
Fe7 Fe 0.50291 0.31277 0.12513 1.00000
Fe8 Fe 0.50002 0.81104 0.12580 1.00000
P1 P 0.32471 0.83365 0.66590 1.00000
P2 P 0.32485 0.33713 0.66747 1.00000
P3 P 0.33076 0.08471 0.16915 1.00000
P4 P 0.32662 0.58100 0.17022 1.00000
P5 P 0.67529 0.16635 0.33410 1.00000
P6 P 0.67515 0.66287 0.33253 1.00000
P7 P 0.67338 0.41900 0.82978 1.00000
P8 P 0.66924 0.91529 0.83085 1.00000
Get direct link