NaAcSi2
Alexandria ALEXAlex-ID: agm005694115 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_549_spg62
AcSi2 Na
2023-07-12 07:52:11.404535
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694115).
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 agm005694115
data_agm005694115
_cell_length_a 4.50150
_cell_length_b 12.10813
_cell_length_c 14.72411
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 802.53320
_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 0.75000 0.55075 0.94053 1.00000
Na2 Na 0.25000 0.05075 0.55947 1.00000
Na3 Na 0.25000 0.44925 0.05947 1.00000
Na4 Na 0.75000 0.94925 0.44053 1.00000
Na5 Na 0.75000 0.34592 0.17904 1.00000
Na6 Na 0.25000 0.84592 0.32096 1.00000
Na7 Na 0.25000 0.65408 0.82096 1.00000
Na8 Na 0.75000 0.15408 0.67904 1.00000
Ac1 Ac 0.75000 0.45327 0.69245 1.00000
Ac2 Ac 0.25000 0.95327 0.80755 1.00000
Ac3 Ac 0.25000 0.54673 0.30755 1.00000
Ac4 Ac 0.75000 0.04673 0.19245 1.00000
Ac5 Ac 0.75000 0.22842 0.93238 1.00000
Ac6 Ac 0.25000 0.72842 0.56762 1.00000
Ac7 Ac 0.25000 0.77158 0.06762 1.00000
Ac8 Ac 0.75000 0.27158 0.43238 1.00000
Si1 Si 0.75000 0.96902 0.97257 1.00000
Si2 Si 0.25000 0.46902 0.52743 1.00000
Si3 Si 0.25000 0.03098 0.02743 1.00000
Si4 Si 0.75000 0.53098 0.47257 1.00000
Si5 Si 0.75000 0.79111 0.90327 1.00000
Si6 Si 0.25000 0.29111 0.59673 1.00000
Si7 Si 0.25000 0.20889 0.09673 1.00000
Si8 Si 0.75000 0.70889 0.40327 1.00000
Si9 Si 0.75000 0.76443 0.73644 1.00000
Si10 Si 0.25000 0.26443 0.76356 1.00000
Si11 Si 0.25000 0.23557 0.26356 1.00000
Si12 Si 0.75000 0.73557 0.23644 1.00000
Si13 Si 0.75000 0.91839 0.64152 1.00000
Si14 Si 0.25000 0.41839 0.85848 1.00000
Si15 Si 0.25000 0.08161 0.35848 1.00000
Si16 Si 0.75000 0.58161 0.14152 1.00000
