NaCaAlAs2
Alexandria ALEXAlex-ID: agm019975280 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_46_spg2
Na3AlAs2 Ca3(AlAs2)2
2024-11-02 02:57:28.476394
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019975280).
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 agm019975280
data_agm019975280
_cell_length_a 8.18473
_cell_length_b 8.18473
_cell_length_c 8.48195
_cell_angle_alpha 66.41358
_cell_angle_beta 66.41358
_cell_angle_gamma 29.56491
_cell_volume 255.22442
_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
Na1 Na 0.41897 0.41897 0.42235 1.00000
Na2 Na 0.58103 0.58103 0.57765 1.00000
Ca1 Ca 0.73063 0.73063 0.82080 1.00000
Ca2 Ca 0.26937 0.26937 0.17920 1.00000
Al1 Al 0.05968 0.05968 0.10329 1.00000
Al2 Al 0.94032 0.94032 0.89671 1.00000
As1 As 0.37735 0.37735 0.79838 1.00000
As2 As 0.62265 0.62265 0.20162 1.00000
As3 As 0.88673 0.88673 0.22049 1.00000
As4 As 0.11327 0.11327 0.77951 1.00000
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