Pa2Mn3Tc
Alexandria ALEXAlex-ID: agm040198705 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1703_spg63
PaMn2 Mn PaTc
2025-04-15 06:54:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040198705).
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 agm040198705
data_agm040198705
_cell_length_a 4.89230
_cell_length_b 4.89230
_cell_length_c 9.23630
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 191.44947
_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 0.66667 0.33333 0.43417 1.00000
Pa2 Pa 0.33333 0.66667 0.56583 1.00000
Pa3 Pa 0.33333 0.66667 0.93417 1.00000
Pa4 Pa 0.66667 0.33333 0.06583 1.00000
Mn1 Mn 0.17235 0.34471 0.25000 1.00000
Mn2 Mn 0.34471 0.17235 0.75000 1.00000
Mn3 Mn 0.82765 0.65529 0.75000 1.00000
Mn4 Mn 0.17235 0.82765 0.25000 1.00000
Mn5 Mn 0.82765 0.17235 0.75000 1.00000
Mn6 Mn 0.65529 0.82765 0.25000 1.00000
Tc1 Tc 0.00000 0.00000 0.50000 1.00000
Tc2 Tc 0.00000 0.00000 0.00000 1.00000
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