ThBe5Rh
Alexandria ALEXAlex-ID: agm005777790 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_91_spg62
ThBe13 Be5Rh ThRh
2023-07-13 20:03:18.248922
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005777790).
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 agm005777790
data_agm005777790
_cell_length_a 4.59849
_cell_length_b 7.69355
_cell_length_c 9.82223
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 347.49840
_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 0.25000 0.22509 0.93730 1.00000
Th2 Th 0.75000 0.27491 0.43730 1.00000
Th3 Th 0.25000 0.72509 0.56270 1.00000
Th4 Th 0.75000 0.77491 0.06270 1.00000
Be1 Be 0.25000 0.57736 0.01217 1.00000
Be2 Be 0.75000 0.92264 0.51217 1.00000
Be3 Be 0.25000 0.07736 0.48783 1.00000
Be4 Be 0.75000 0.42264 0.98783 1.00000
Be5 Be 0.75000 0.29766 0.75218 1.00000
Be6 Be 0.25000 0.20234 0.25218 1.00000
Be7 Be 0.75000 0.79766 0.74782 1.00000
Be8 Be 0.25000 0.70234 0.24782 1.00000
Be9 Be 0.25000 0.96826 0.13688 1.00000
Be10 Be 0.75000 0.53174 0.63688 1.00000
Be11 Be 0.25000 0.46826 0.36312 1.00000
Be12 Be 0.75000 0.03174 0.86312 1.00000
Be13 Be 0.99468 0.44114 0.18159 1.00000
Be14 Be 0.00532 0.05886 0.68159 1.00000
Be15 Be 0.50532 0.94114 0.31841 1.00000
Be16 Be 0.49468 0.55886 0.81841 1.00000
Be17 Be 0.00532 0.55886 0.81841 1.00000
Be18 Be 0.99468 0.94114 0.31841 1.00000
Be19 Be 0.49468 0.05886 0.68159 1.00000
Be20 Be 0.50532 0.44114 0.18159 1.00000
Rh1 Rh 0.25000 0.85929 0.85346 1.00000
Rh2 Rh 0.75000 0.64071 0.35346 1.00000
Rh3 Rh 0.25000 0.35929 0.64654 1.00000
Rh4 Rh 0.75000 0.14071 0.14654 1.00000
