Pa14TiNb
Alexandria ALEXAlex-ID: agm005807727 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_11_spg38
PaTiNb2 Pa Ti
2023-07-21 08:02:51.550497
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807727).
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
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# CIF generated by HEAS from Alexandria entry agm005807727
data_agm005807727
_cell_length_a 6.37290
_cell_length_b 6.37290
_cell_length_c 10.88058
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.27427
_cell_volume 381.63681
_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 0.12520 0.87480 0.00000 1.00000
Pa2 Pa 0.62520 0.37480 0.00000 1.00000
Pa3 Pa 0.12535 0.37526 0.50000 1.00000
Pa4 Pa 0.12512 0.37471 0.00000 1.00000
Pa5 Pa 0.62474 0.87465 0.50000 1.00000
Pa6 Pa 0.62529 0.87488 0.00000 1.00000
Pa7 Pa 0.37526 0.12554 0.74408 1.00000
Pa8 Pa 0.37526 0.12554 0.25592 1.00000
Pa9 Pa 0.87446 0.62474 0.74408 1.00000
Pa10 Pa 0.87446 0.62474 0.25592 1.00000
Pa11 Pa 0.37454 0.62546 0.74402 1.00000
Pa12 Pa 0.37454 0.62546 0.25598 1.00000
Pa13 Pa 0.87528 0.12472 0.74395 1.00000
Pa14 Pa 0.87528 0.12472 0.25605 1.00000
Ti1 Ti 0.62529 0.37471 0.50000 1.00000
Nb1 Nb 0.12474 0.87526 0.50000 1.00000
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