Na4Ca2HfSb4
Alexandria ALEXAlex-ID: agm020013865 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D4_82_spg1
Na4Ca2HfSb4
2024-12-28 05:17:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020013865).
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 agm020013865
data_agm020013865
_cell_length_a 10.21134
_cell_length_b 10.21134
_cell_length_c 7.86729
_cell_angle_alpha 88.62789
_cell_angle_beta 91.37211
_cell_angle_gamma 59.85802
_cell_volume 708.59363
_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 0.52648 0.93799 0.37746 1.00000
Na2 Na 0.06201 0.47352 0.87746 1.00000
Na3 Na 0.13958 0.71334 0.18690 1.00000
Na4 Na 0.71745 0.13298 0.24658 1.00000
Na5 Na 0.14968 0.14133 0.21465 1.00000
Na6 Na 0.86702 0.28255 0.74658 1.00000
Na7 Na 0.28666 0.86042 0.68690 1.00000
Na8 Na 0.85867 0.85032 0.71465 1.00000
Ca1 Ca 0.94236 0.52837 0.38934 1.00000
Ca2 Ca 0.52112 0.52779 0.37977 1.00000
Ca3 Ca 0.47163 0.05764 0.88934 1.00000
Ca4 Ca 0.47221 0.47888 0.87977 1.00000
Hf1 Hf 0.33603 0.33167 0.50180 1.00000
Hf2 Hf 0.66833 0.66397 0.00180 1.00000
Sb1 Sb 0.80640 0.36926 0.13657 1.00000
Sb2 Sb 0.36678 0.81400 0.09039 1.00000
Sb3 Sb 0.80682 0.82061 0.11171 1.00000
Sb4 Sb 0.18600 0.63322 0.59039 1.00000
Sb5 Sb 0.63074 0.19360 0.63657 1.00000
Sb6 Sb 0.17939 0.19318 0.61171 1.00000
Sb7 Sb 0.34430 0.33378 0.14738 1.00000
Sb8 Sb 0.66622 0.65570 0.64738 1.00000
