TaMnP
Alexandria ALEXAlex-ID: agm005661776 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_9347_spg11
TaMnP
2023-06-18 06:22:03.299018
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005661776).
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 agm005661776
data_agm005661776
_cell_length_a 3.56760
_cell_length_b 6.22307
_cell_length_c 10.65083
_cell_angle_alpha 89.39931
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 236.45050
_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
Ta1 Ta 0.75000 0.52672 0.38371 1.00000
Ta2 Ta 0.25000 0.97730 0.71032 1.00000
Ta3 Ta 0.75000 0.02270 0.28968 1.00000
Ta4 Ta 0.75000 0.64891 0.08080 1.00000
Ta5 Ta 0.25000 0.47328 0.61629 1.00000
Ta6 Ta 0.25000 0.35109 0.91920 1.00000
Mn1 Mn 0.25000 0.99445 0.08763 1.00000
Mn2 Mn 0.25000 0.85256 0.46127 1.00000
Mn3 Mn 0.75000 0.64000 0.79516 1.00000
Mn4 Mn 0.75000 0.14744 0.53873 1.00000
Mn5 Mn 0.25000 0.36000 0.20484 1.00000
Mn6 Mn 0.75000 0.00555 0.91237 1.00000
P1 P 0.25000 0.76584 0.91736 1.00000
P2 P 0.75000 0.26917 0.74719 1.00000
P3 P 0.75000 0.77529 0.58000 1.00000
P4 P 0.75000 0.23416 0.08264 1.00000
P5 P 0.25000 0.22471 0.42000 1.00000
P6 P 0.25000 0.73083 0.25281 1.00000
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