BaAsPt
Alexandria ALEXAlex-ID: agm002198535 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_28_spg194
BaAsPt
2018-07-16 16:20:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002198535).
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 agm002198535
data_agm002198535
_cell_length_a 4.36274
_cell_length_b 4.36274
_cell_length_c 19.42465
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 320.18577
_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
As1 As 0.66667 0.33333 0.12676 1.00000
As2 As 0.33333 0.66667 0.62676 1.00000
As3 As 0.33333 0.66667 0.87324 1.00000
As4 As 0.66667 0.33333 0.37324 1.00000
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.00000 0.00000 0.50000 1.00000
Ba3 Ba 0.00000 0.00000 0.75000 1.00000
Ba4 Ba 0.00000 0.00000 0.25000 1.00000
Pt1 Pt 0.66667 0.33333 0.62373 1.00000
Pt2 Pt 0.33333 0.66667 0.12373 1.00000
Pt3 Pt 0.33333 0.66667 0.37627 1.00000
Pt4 Pt 0.66667 0.33333 0.87627 1.00000
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