BaCe2PtN4
Alexandria ALEXAlex-ID: agm004775962 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_456_spg63
BaPt2 BaN4 Ce3N4 BaN2
2023-01-27 20:14:20.859906
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004775962).
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 agm004775962
data_agm004775962
_cell_length_a 3.82397
_cell_length_b 6.21985
_cell_length_c 12.38412
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.90264
_cell_volume 280.28856
_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
Ba1 Ba 0.08682 0.17365 0.75000 1.00000
Ba2 Ba 0.91318 0.82635 0.25000 1.00000
Ce1 Ce 0.36411 0.72822 0.55337 1.00000
Ce2 Ce 0.63589 0.27178 0.05337 1.00000
Ce3 Ce 0.63589 0.27178 0.44663 1.00000
Ce4 Ce 0.36411 0.72822 0.94663 1.00000
Pt1 Pt 0.81199 0.62398 0.75000 1.00000
Pt2 Pt 0.18801 0.37602 0.25000 1.00000
N1 N 0.24807 0.49614 0.09389 1.00000
N2 N 0.75193 0.50386 0.59389 1.00000
N3 N 0.75193 0.50386 0.90611 1.00000
N4 N 0.24807 0.49614 0.40611 1.00000
N5 N 0.00000 0.00000 0.50000 1.00000
N6 N 0.00000 0.00000 0.00000 1.00000
N7 N 0.38072 0.76144 0.75000 1.00000
N8 N 0.61928 0.23856 0.25000 1.00000
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