Ca2ZrSe
Alexandria ALEXAlex-ID: agm002810726 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_317_spg122
Ca Zr CaSe
2016-11-02 00:57:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002810726).
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 agm002810726
data_agm002810726
_cell_length_a 9.78727
_cell_length_b 9.78727
_cell_length_c 7.41285
_cell_angle_alpha 48.68828
_cell_angle_beta 48.68828
_cell_angle_gamma 90.00000
_cell_volume 254.43323
_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
Ca1 Ca 0.51338 0.12500 0.25000 1.00000
Ca2 Ca 0.23662 0.62500 0.25000 1.00000
Ca3 Ca 0.37500 0.48662 0.75000 1.00000
Ca4 Ca 0.87500 0.76338 0.75000 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
Se2 Se 0.25000 0.75000 0.50000 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Zr2 Zr 0.75000 0.25000 0.50000 1.00000
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