Pa3B9Mo2
Alexandria ALEXAlex-ID: agm003358970 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_132_spg71
PaB4Mo BMo PaB2
2022-02-04 11:51:35.304015
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003358970).
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 agm003358970
data_agm003358970
_cell_length_a 3.14771
_cell_length_b 8.14568
_cell_length_c 8.14568
_cell_angle_alpha 54.92105
_cell_angle_beta 78.85963
_cell_angle_gamma 78.85963
_cell_volume 166.81939
_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
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Pa2 Pa 0.72102 0.27898 0.27898 1.00000
Pa3 Pa 0.27898 0.72102 0.72102 1.00000
B1 B 0.00000 0.50000 0.50000 1.00000
B2 B 0.64041 0.99670 0.72248 1.00000
B3 B 0.35959 0.00330 0.27752 1.00000
B4 B 0.64041 0.72248 0.99670 1.00000
B5 B 0.35959 0.27752 0.00330 1.00000
B6 B 0.86440 0.88873 0.38248 1.00000
B7 B 0.13560 0.11127 0.61752 1.00000
B8 B 0.86440 0.38248 0.88873 1.00000
B9 B 0.13560 0.61752 0.11127 1.00000
Mo1 Mo 0.50000 0.30628 0.69372 1.00000
Mo2 Mo 0.50000 0.69372 0.30628 1.00000
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