TaBPt2
Alexandria ALEXAlex-ID: agm002256341 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_944_spg1
TaB2 BPt2 TaPt3
2019-01-04 17:54:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002256341).
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 agm002256341
data_agm002256341
_cell_length_a 4.78525
_cell_length_b 4.82735
_cell_length_c 9.21143
_cell_angle_alpha 110.54079
_cell_angle_beta 88.99741
_cell_angle_gamma 118.86831
_cell_volume 171.47558
_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
B1 B 0.06977 0.54483 0.49420 1.00000
B2 B 0.44671 0.04414 0.17057 1.00000
B3 B 0.44254 0.47698 0.83149 1.00000
Pt1 Pt 0.75758 0.98934 0.00053 1.00000
Pt2 Pt 0.79319 0.61289 0.68132 1.00000
Pt3 Pt 0.14211 0.69518 0.27535 1.00000
Pt4 Pt 0.07044 0.19790 0.62355 1.00000
Pt5 Pt 0.82003 0.05409 0.31336 1.00000
Pt6 Pt 0.42778 0.34696 0.04409 1.00000
Ta1 Ta 0.46301 0.95025 0.71890 1.00000
Ta2 Ta 0.04257 0.58381 0.95385 1.00000
Ta3 Ta 0.52428 0.50363 0.39279 1.00000
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