CrAs
Alexandria ALEXAlex-ID: agm004446604 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_2379_spg70
CrAs
2022-05-30 01:04:00.909469
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004446604).
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 agm004446604
data_agm004446604
_cell_length_a 7.21250
_cell_length_b 7.23467
_cell_length_c 10.23600
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 534.11469
_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
Cr1 Cr 0.27419 0.00000 0.00000 1.00000
Cr2 Cr 0.72581 0.00000 0.00000 1.00000
Cr3 Cr 0.97581 0.75000 0.25000 1.00000
Cr4 Cr 0.52419 0.75000 0.25000 1.00000
Cr5 Cr 0.27419 0.50000 0.50000 1.00000
Cr6 Cr 0.72581 0.50000 0.50000 1.00000
Cr7 Cr 0.97581 0.25000 0.75000 1.00000
Cr8 Cr 0.52419 0.25000 0.75000 1.00000
Cr9 Cr 0.77419 0.00000 0.50000 1.00000
Cr10 Cr 0.22581 0.00000 0.50000 1.00000
Cr11 Cr 0.47581 0.75000 0.75000 1.00000
Cr12 Cr 0.02419 0.75000 0.75000 1.00000
Cr13 Cr 0.77419 0.50000 0.00000 1.00000
Cr14 Cr 0.22581 0.50000 0.00000 1.00000
Cr15 Cr 0.47581 0.25000 0.25000 1.00000
Cr16 Cr 0.02419 0.25000 0.25000 1.00000
As1 As 0.00000 0.77064 0.00000 1.00000
As2 As 0.00000 0.22936 0.00000 1.00000
As3 As 0.25000 0.97936 0.25000 1.00000
As4 As 0.25000 0.52064 0.25000 1.00000
As5 As 0.00000 0.27064 0.50000 1.00000
As6 As 0.00000 0.72936 0.50000 1.00000
As7 As 0.25000 0.47936 0.75000 1.00000
As8 As 0.25000 0.02064 0.75000 1.00000
As9 As 0.50000 0.77064 0.50000 1.00000
As10 As 0.50000 0.22936 0.50000 1.00000
As11 As 0.75000 0.97936 0.75000 1.00000
As12 As 0.75000 0.52064 0.75000 1.00000
As13 As 0.50000 0.27064 0.00000 1.00000
As14 As 0.50000 0.72936 0.00000 1.00000
As15 As 0.75000 0.47936 0.25000 1.00000
As16 As 0.75000 0.02064 0.25000 1.00000
