ThAlGa4
Alexandria ALEXAlex-ID: agm002329324 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_5_spg63
AlGa4 Al19Ga ThGa3
2019-02-25 20:25:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002329324).
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
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# CIF generated by HEAS from Alexandria entry agm002329324
data_agm002329324
_cell_length_a 4.57179
_cell_length_b 6.29413
_cell_length_c 8.56116
_cell_angle_alpha 90.00000
_cell_angle_beta 100.56837
_cell_angle_gamma 90.00000
_cell_volume 242.17224
_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
Ga1 Ga 0.88100 0.04409 0.64461 1.00000
Ga2 Ga 0.11900 0.95591 0.35539 1.00000
Ga3 Ga 0.11900 0.54409 0.35539 1.00000
Ga4 Ga 0.88100 0.45591 0.64461 1.00000
Ga5 Ga 0.00000 0.50000 0.00000 1.00000
Ga6 Ga 0.00000 0.00000 0.00000 1.00000
Ga7 Ga 0.44603 0.25000 0.86311 1.00000
Ga8 Ga 0.55397 0.75000 0.13689 1.00000
Th1 Th 0.43104 0.75000 0.78320 1.00000
Th2 Th 0.56896 0.25000 0.21680 1.00000
Al1 Al 0.35472 0.25000 0.56063 1.00000
Al2 Al 0.64528 0.75000 0.43937 1.00000
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