RbBa3(MnAs)8
Alexandria ALEXAlex-ID: agm021029652 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8D8_1_spg2
Ba(MnAs)3 Rb(MnAs)2 BaAs Mn
2024-10-14 09:50:58.989042
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021029652).
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 agm021029652
data_agm021029652
_cell_length_a 7.40002
_cell_length_b 7.78886
_cell_length_c 9.22517
_cell_angle_alpha 102.19081
_cell_angle_beta 117.98227
_cell_angle_gamma 105.25150
_cell_volume 416.62273
_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
Rb1 Rb 0.00000 0.00000 0.00000 1.00000
Ba1 Ba 0.49041 0.24504 0.49026 1.00000
Ba2 Ba 0.00000 0.50000 0.00000 1.00000
Ba3 Ba 0.50959 0.75496 0.50974 1.00000
Mn1 Mn 0.12217 0.93685 0.62408 1.00000
Mn2 Mn 0.12505 0.43764 0.62476 1.00000
Mn3 Mn 0.62608 0.18929 0.12602 1.00000
Mn4 Mn 0.62669 0.68689 0.12473 1.00000
Mn5 Mn 0.87783 0.06315 0.37592 1.00000
Mn6 Mn 0.87495 0.56236 0.37524 1.00000
Mn7 Mn 0.37331 0.31311 0.87527 1.00000
Mn8 Mn 0.37392 0.81071 0.87398 1.00000
As1 As 0.03196 0.83561 0.32355 1.00000
As2 As 0.03443 0.34292 0.32614 1.00000
As3 As 0.52707 0.08988 0.82137 1.00000
As4 As 0.52932 0.58438 0.82104 1.00000
As5 As 0.96804 0.16439 0.67645 1.00000
As6 As 0.96557 0.65708 0.67386 1.00000
As7 As 0.47068 0.41562 0.17896 1.00000
As8 As 0.47293 0.91012 0.17863 1.00000
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