Pa2Ti2Si2C
Alexandria ALEXAlex-ID: agm023716223 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2_132_spg139
Pa2Ti3Si4 Ti6C5 Pa3Si2 Ti10Si6C
2025-06-08 22:32:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm023716223).
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 agm023716223
data_agm023716223
_cell_length_a 7.92690
_cell_length_b 7.92690
_cell_length_c 7.92690
_cell_angle_alpha 149.64692
_cell_angle_beta 149.64692
_cell_angle_gamma 43.45993
_cell_volume 126.84614
_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 0.16767 0.16767 0.00000 1.00000
Pa2 Pa 0.83233 0.83233 0.00000 1.00000
Ti1 Ti 0.50000 0.00000 0.50000 1.00000
Ti2 Ti 0.00000 0.50000 0.50000 1.00000
Si1 Si 0.37366 0.37366 0.00000 1.00000
Si2 Si 0.62634 0.62634 0.00000 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
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