Ca3Th2Ge3
Alexandria ALEXAlex-ID: agm009793547 · Space group: P6_3/mcm (#193)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_5_spg193
Th3Ge2 Ca2Ge ThGe
2024-05-03 14:33:36.413211
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009793547).
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 agm009793547
data_agm009793547
_cell_length_a 8.71963
_cell_length_b 8.71963
_cell_length_c 6.84610
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 450.78561
_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 0.24759 0.24759 0.25000 1.00000
Ca2 Ca 0.75241 0.00000 0.25000 1.00000
Ca3 Ca 0.00000 0.75241 0.25000 1.00000
Ca4 Ca 0.75241 0.75241 0.75000 1.00000
Ca5 Ca 0.24759 0.00000 0.75000 1.00000
Ca6 Ca 0.00000 0.24759 0.75000 1.00000
Th1 Th 0.33333 0.66667 0.00000 1.00000
Th2 Th 0.66667 0.33333 0.50000 1.00000
Th3 Th 0.66667 0.33333 0.00000 1.00000
Th4 Th 0.33333 0.66667 0.50000 1.00000
Ge1 Ge 0.60398 0.60398 0.25000 1.00000
Ge2 Ge 0.39602 0.00000 0.25000 1.00000
Ge3 Ge 0.00000 0.39602 0.25000 1.00000
Ge4 Ge 0.39602 0.39602 0.75000 1.00000
Ge5 Ge 0.60398 0.00000 0.75000 1.00000
Ge6 Ge 0.00000 0.60398 0.75000 1.00000
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