Li2CrFeAs2(HO5)2
Alexandria ALEXAlex-ID: agm006271663 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2E2F10_2_spg2
Li2CrFeAs2(HO5)2
2025-01-04 08:49:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006271663).
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 agm006271663
data_agm006271663
_cell_length_a 5.52105
_cell_length_b 7.40392
_cell_length_c 10.24460
_cell_angle_alpha 102.39084
_cell_angle_beta 100.27390
_cell_angle_gamma 107.20574
_cell_volume 377.36181
_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 0.49684 0.06201 0.87425 1.00000
Li2 Li 0.99252 0.55437 0.37438 1.00000
Li3 Li 0.00748 0.44563 0.62562 1.00000
Li4 Li 0.50316 0.93799 0.12575 1.00000
Cr1 Cr 0.50000 0.00000 0.50000 1.00000
Cr2 Cr 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 0.00000 0.50000 0.00000 1.00000
Fe2 Fe 0.50000 0.50000 0.50000 1.00000
As1 As 0.47992 0.60427 0.84107 1.00000
As2 As 0.01766 0.89334 0.65800 1.00000
As3 As 0.98234 0.10666 0.34200 1.00000
As4 As 0.52008 0.39573 0.15893 1.00000
H1 H 0.59030 0.32263 0.66795 1.00000
H2 H 0.07927 0.80430 0.16614 1.00000
H3 H 0.92073 0.19570 0.83386 1.00000
H4 H 0.40970 0.67737 0.33205 1.00000
O1 O 0.89050 0.20760 0.92684 1.00000
O2 O 0.39013 0.69866 0.42765 1.00000
O3 O 0.65541 0.45319 0.87009 1.00000
O4 O 0.34223 0.99894 0.66124 1.00000
O5 O 0.14991 0.95176 0.37245 1.00000
O6 O 0.84382 0.50258 0.15886 1.00000
O7 O 0.43470 0.61923 0.67364 1.00000
O8 O 0.61070 0.84199 0.95092 1.00000
O9 O 0.94709 0.12524 0.17683 1.00000
O10 O 0.11833 0.34397 0.45217 1.00000
O11 O 0.88167 0.65603 0.54783 1.00000
O12 O 0.05291 0.87476 0.82317 1.00000
O13 O 0.38930 0.15801 0.04908 1.00000
O14 O 0.56530 0.38077 0.32636 1.00000
O15 O 0.15618 0.49742 0.84114 1.00000
O16 O 0.85009 0.04824 0.62755 1.00000
O17 O 0.65777 0.00106 0.33876 1.00000
O18 O 0.34459 0.54681 0.12991 1.00000
O19 O 0.60987 0.30134 0.57235 1.00000
O20 O 0.10950 0.79240 0.07316 1.00000
