CaNbSb
Alexandria ALEXAlex-ID: agm002051850 · Space group: P4mm (#99)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_1999_spg2
Nb3Sb Ca16Sb11 Nb
2021-10-18 11:30:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002051850).
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 agm002051850
data_agm002051850
_cell_length_a 3.67553
_cell_length_b 3.67553
_cell_length_c 10.89475
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 147.18256
_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
Sb1 Sb 0.50000 0.50000 0.78719 1.00000
Sb2 Sb 0.50000 0.50000 0.40844 1.00000
Nb1 Nb 0.00000 0.00000 0.93658 1.00000
Nb2 Nb 0.50000 0.50000 0.04819 1.00000
Ca1 Ca 0.00000 0.00000 0.59305 1.00000
Ca2 Ca 0.00000 0.00000 0.23886 1.00000
