CaHfAs2
Alexandria ALEXAlex-ID: agm034896502 · Space group: Fd-3m (#227)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_112_spg227
CaHfAs2
2024-09-13 11:09:22.942839
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034896502).
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 agm034896502
data_agm034896502
_cell_length_a 8.03543
_cell_length_b 8.03543
_cell_length_c 8.03543
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 366.87022
_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 0.62500 0.62500 0.12500 1.00000
Ca2 Ca 0.12500 0.62500 0.62500 1.00000
Ca3 Ca 0.62500 0.62500 0.62500 1.00000
Ca4 Ca 0.62500 0.12500 0.62500 1.00000
Hf1 Hf 0.12500 0.12500 0.62500 1.00000
Hf2 Hf 0.62500 0.12500 0.12500 1.00000
Hf3 Hf 0.12500 0.12500 0.12500 1.00000
Hf4 Hf 0.12500 0.62500 0.12500 1.00000
As1 As 0.88342 0.88342 0.88342 1.00000
As2 As 0.88342 0.34974 0.88342 1.00000
As3 As 0.36658 0.90026 0.36658 1.00000
As4 As 0.36658 0.36658 0.36658 1.00000
As5 As 0.34974 0.88342 0.88342 1.00000
As6 As 0.88342 0.88342 0.34974 1.00000
As7 As 0.36658 0.36658 0.90026 1.00000
As8 As 0.90026 0.36658 0.36658 1.00000
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