PaMnAl
Alexandria ALEXAlex-ID: agm005677004 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_7519_spg14
PaMnAl
2023-06-19 07:59:00.597391
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677004).
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 agm005677004
data_agm005677004
_cell_length_a 6.17371
_cell_length_b 5.51672
_cell_length_c 6.78485
_cell_angle_alpha 90.00000
_cell_angle_beta 90.19401
_cell_angle_gamma 90.00000
_cell_volume 231.08133
_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 0.78876 0.64077 0.38455 1.00000
Pa2 Pa 0.21124 0.35923 0.61545 1.00000
Pa3 Pa 0.28876 0.85923 0.88455 1.00000
Pa4 Pa 0.71124 0.14077 0.11545 1.00000
Mn1 Mn 0.96000 0.15048 0.35162 1.00000
Mn2 Mn 0.46000 0.34952 0.85162 1.00000
Mn3 Mn 0.04000 0.84952 0.64838 1.00000
Mn4 Mn 0.54000 0.65048 0.14838 1.00000
Al1 Al 0.79328 0.62839 0.86317 1.00000
Al2 Al 0.20672 0.37161 0.13683 1.00000
Al3 Al 0.70672 0.12839 0.63683 1.00000
Al4 Al 0.29328 0.87161 0.36317 1.00000
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