Zr3BeP2
Alexandria ALEXAlex-ID: agm005751879 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_315_spg62
Zr2BeP ZrP
2023-08-07 06:01:55.852015
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005751879).
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 agm005751879
data_agm005751879
_cell_length_a 3.64272
_cell_length_b 10.27899
_cell_length_c 10.38613
_cell_angle_alpha 89.99999
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 388.89279
_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
Zr1 Zr 0.25000 0.37534 0.05270 1.00000
Zr2 Zr 0.75000 0.62466 0.94730 1.00000
Zr3 Zr 0.75000 0.87534 0.44730 1.00000
Zr4 Zr 0.25000 0.12466 0.55270 1.00000
Zr5 Zr 0.25000 0.70515 0.20571 1.00000
Zr6 Zr 0.75000 0.29485 0.79429 1.00000
Zr7 Zr 0.75000 0.20515 0.29429 1.00000
Zr8 Zr 0.25000 0.79485 0.70571 1.00000
Zr9 Zr 0.25000 0.43583 0.38296 1.00000
Zr10 Zr 0.75000 0.56417 0.61704 1.00000
Zr11 Zr 0.75000 0.93583 0.11704 1.00000
Zr12 Zr 0.25000 0.06417 0.88296 1.00000
Be1 Be 0.25000 0.12425 0.13006 1.00000
Be2 Be 0.75000 0.87575 0.86994 1.00000
Be3 Be 0.75000 0.62425 0.36994 1.00000
Be4 Be 0.25000 0.37575 0.63006 1.00000
P1 P 0.25000 0.68403 0.46794 1.00000
P2 P 0.75000 0.31597 0.53206 1.00000
P3 P 0.75000 0.18403 0.03206 1.00000
P4 P 0.25000 0.81597 0.96794 1.00000
P5 P 0.25000 0.00579 0.30445 1.00000
P6 P 0.75000 0.99421 0.69555 1.00000
P7 P 0.75000 0.50579 0.19555 1.00000
P8 P 0.25000 0.49421 0.80445 1.00000
