ThMn9P4
Alexandria ALEXAlex-ID: agm006045950 · Space group: I4/mcm (#140)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C9_42_spg140
Mn3P ThMn5P3 Mn
2023-08-07 11:07:52.446922
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006045950).
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 agm006045950
data_agm006045950
_cell_length_a 7.63916
_cell_length_b 7.63916
_cell_length_c 7.96040
_cell_angle_alpha 118.67380
_cell_angle_beta 118.67378
_cell_angle_gamma 90.00000
_cell_volume 341.22319
_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
Th1 Th 0.75000 0.75000 0.50000 1.00000
Th2 Th 0.25000 0.25000 0.50000 1.00000
Mn1 Mn 0.06597 0.18991 1.00000 1.00000
Mn2 Mn 0.93403 0.81009 0.00000 1.00000
Mn3 Mn 0.56597 0.31009 1.00000 1.00000
Mn4 Mn 0.43403 0.68991 0.00000 1.00000
Mn5 Mn 0.31009 0.43403 0.00000 1.00000
Mn6 Mn 0.68991 0.56597 1.00000 1.00000
Mn7 Mn 0.18991 0.93403 1.00000 1.00000
Mn8 Mn 0.81009 0.06597 0.00000 1.00000
Mn9 Mn 0.00000 0.50000 0.00000 1.00000
Mn10 Mn 0.50000 0.00000 0.00000 1.00000
Mn11 Mn 0.80927 0.30927 0.35487 1.00000
Mn12 Mn 0.54559 0.04559 0.35487 1.00000
Mn13 Mn 0.95441 0.19073 0.64513 1.00000
Mn14 Mn 0.69073 0.45441 0.64513 1.00000
Mn15 Mn 0.19073 0.69073 0.64513 1.00000
Mn16 Mn 0.45441 0.95441 0.64513 1.00000
Mn17 Mn 0.30927 0.54559 0.35487 1.00000
Mn18 Mn 0.04559 0.80927 0.35487 1.00000
P1 P 0.29180 0.79180 0.25652 1.00000
P2 P 0.96472 0.46472 0.25652 1.00000
P3 P 0.53528 0.70820 0.74348 1.00000
P4 P 0.20820 0.03528 0.74348 1.00000
P5 P 0.70820 0.20820 0.74348 1.00000
P6 P 0.03528 0.53528 0.74348 1.00000
P7 P 0.79180 0.96472 0.25652 1.00000
P8 P 0.46472 0.29180 0.25652 1.00000
