Ba4AgN2
Alexandria ALEXAlex-ID: agm003454459 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_972_spg63
Ba2N BaAg2 BaN2
2022-02-18 07:14:50.740996
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003454459).
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 agm003454459
data_agm003454459
_cell_length_a 4.24053
_cell_length_b 7.32539
_cell_length_c 14.47183
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.82448
_cell_volume 430.30383
_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 0.76518 0.53036 0.10095 1.00000
Ba2 Ba 0.76518 0.53036 0.39905 1.00000
Ba3 Ba 0.23482 0.46964 0.89905 1.00000
Ba4 Ba 0.23482 0.46964 0.60095 1.00000
Ba5 Ba 0.91699 0.83398 0.75000 1.00000
Ba6 Ba 0.08301 0.16602 0.25000 1.00000
Ba7 Ba 0.50000 0.00000 0.00000 1.00000
Ba8 Ba 0.50000 0.00000 0.50000 1.00000
Ag1 Ag 0.60405 0.20810 0.75000 1.00000
Ag2 Ag 0.39595 0.79190 0.25000 1.00000
N1 N 0.14344 0.28689 0.43761 1.00000
N2 N 0.85656 0.71311 0.93761 1.00000
N3 N 0.14344 0.28689 0.06239 1.00000
N4 N 0.85656 0.71311 0.56239 1.00000
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