Ca3Zr(PaAs3)2
Alexandria ALEXAlex-ID: agm004648256 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
Ca2PaAs3 CaZr3(PaAs3)2
2022-06-26 15:22:50.284379
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004648256).
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 agm004648256
data_agm004648256
_cell_length_a 7.10670
_cell_length_b 7.10670
_cell_length_c 7.22554
_cell_angle_alpha 99.44462
_cell_angle_beta 99.44462
_cell_angle_gamma 120.00139
_cell_volume 298.52728
_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 0.16783 0.83217 0.50000 1.00000
Ca2 Ca 0.83217 0.16783 0.50000 1.00000
Ca3 Ca 0.50000 0.50000 0.50000 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Pa1 Pa 0.33349 0.66651 0.00000 1.00000
Pa2 Pa 0.66651 0.33349 0.00000 1.00000
As1 As 0.92313 0.59458 0.76906 1.00000
As2 As 0.74911 0.74911 0.23230 1.00000
As3 As 0.07687 0.40542 0.23094 1.00000
As4 As 0.59458 0.92313 0.76906 1.00000
As5 As 0.25089 0.25089 0.76770 1.00000
As6 As 0.40542 0.07687 0.23094 1.00000
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