Na3(FeAs)4
Alexandria ALEXAlex-ID: agm005708958 · Space group: I-43m (#217)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C4_2_spg217
FeAs NaFeAs
2023-06-29 21:02:05.572872
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005708958).
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
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# CIF generated by HEAS from Alexandria entry agm005708958
data_agm005708958
_cell_length_a 6.24256
_cell_length_b 6.24256
_cell_length_c 6.24257
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47123
_cell_volume 187.26960
_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
Na1 Na 0.50000 0.50000 0.00000 1.00000
Na2 Na 0.50000 0.00000 0.50000 1.00000
Na3 Na 0.00000 0.50000 0.50000 1.00000
Fe1 Fe 0.00000 0.25207 0.00000 1.00000
Fe2 Fe 1.00000 1.00000 0.25207 1.00000
Fe3 Fe 0.25207 0.00000 0.00000 1.00000
Fe4 Fe 0.74793 0.74793 0.74793 1.00000
As1 As 0.00000 0.62269 0.00000 1.00000
As2 As 0.62269 0.00000 0.00000 1.00000
As3 As 1.00000 1.00000 0.62269 1.00000
As4 As 0.37731 0.37731 0.37731 1.00000
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