CaTh2As3
Alexandria ALEXAlex-ID: agm019320137 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_31_spg52
CaTh3As4 CaThAs2
2025-01-20 13:21:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019320137).
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 agm019320137
data_agm019320137
_cell_length_a 6.02239
_cell_length_b 8.52400
_cell_length_c 12.74028
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 654.02025
_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 0.25000 0.87739 0.58200 1.00000
Ca2 Ca 0.25000 0.37739 0.91800 1.00000
Ca3 Ca 0.75000 0.62261 0.08200 1.00000
Ca4 Ca 0.75000 0.12261 0.41800 1.00000
Th1 Th 0.25000 0.87539 0.25207 1.00000
Th2 Th 0.25000 0.37539 0.24793 1.00000
Th3 Th 0.25000 0.87308 0.91662 1.00000
Th4 Th 0.25000 0.37308 0.58338 1.00000
Th5 Th 0.75000 0.62692 0.41662 1.00000
Th6 Th 0.75000 0.12692 0.08338 1.00000
Th7 Th 0.75000 0.62461 0.75207 1.00000
Th8 Th 0.75000 0.12461 0.74793 1.00000
As1 As 0.25000 0.62998 0.08584 1.00000
As2 As 0.25000 0.12998 0.41416 1.00000
As3 As 0.25000 0.62384 0.41634 1.00000
As4 As 0.25000 0.12384 0.08366 1.00000
As5 As 0.25000 0.62390 0.74966 1.00000
As6 As 0.25000 0.12390 0.75034 1.00000
As7 As 0.75000 0.87610 0.24966 1.00000
As8 As 0.75000 0.37610 0.25034 1.00000
As9 As 0.75000 0.87616 0.91634 1.00000
As10 As 0.75000 0.37616 0.58366 1.00000
As11 As 0.75000 0.87002 0.58584 1.00000
As12 As 0.75000 0.37002 0.91416 1.00000
