Th4GeP2H
Alexandria ALEXAlex-ID: agm007489266 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_403_spg63
Th3Ge2 Th2PH2 ThP
2024-05-14 02:30:29.524185
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007489266).
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 agm007489266
data_agm007489266
_cell_length_a 7.05032
_cell_length_b 7.05032
_cell_length_c 13.99637
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 146.11619
_cell_volume 387.87017
_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
Th1 Th 0.22575 0.77425 0.11946 1.00000
Th2 Th 0.77425 0.22575 0.61946 1.00000
Th3 Th 0.77425 0.22575 0.88054 1.00000
Th4 Th 0.22575 0.77425 0.38054 1.00000
Th5 Th 0.50000 0.50000 0.50000 1.00000
Th6 Th 0.50000 0.50000 0.00000 1.00000
Th7 Th 0.05626 0.94374 0.75000 1.00000
Th8 Th 0.94374 0.05626 0.25000 1.00000
Ge1 Ge 0.39246 0.60754 0.75000 1.00000
Ge2 Ge 0.60754 0.39246 0.25000 1.00000
P1 P 0.13573 0.86427 0.56309 1.00000
P2 P 0.86427 0.13573 0.06309 1.00000
P3 P 0.86427 0.13573 0.43691 1.00000
P4 P 0.13573 0.86427 0.93691 1.00000
H1 H 0.65917 0.34083 0.75000 1.00000
H2 H 0.34083 0.65917 0.25000 1.00000
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