ErTi(H3Rh)2
Alexandria ALEXAlex-ID: agm007724263 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_567_spg15
ErH3Rh TiH2 Ti3Rh5 ErH6Rh
2024-03-05 19:47:07.707069
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007724263).
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}
}
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# CIF generated by HEAS from Alexandria entry agm007724263
data_agm007724263
_cell_length_a 5.76352
_cell_length_b 5.76352
_cell_length_c 5.67210
_cell_angle_alpha 78.12150
_cell_angle_beta 78.12150
_cell_angle_gamma 99.02181
_cell_volume 176.48802
_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
Er1 Er 0.83545 0.16455 0.25000 1.00000
Er2 Er 0.16455 0.83545 0.75000 1.00000
Ti1 Ti 0.40701 0.59299 0.25000 1.00000
Ti2 Ti 0.59299 0.40701 0.75000 1.00000
H1 H 0.44707 0.88576 0.37952 1.00000
H2 H 0.11424 0.55293 0.12048 1.00000
H3 H 0.55293 0.11424 0.62048 1.00000
H4 H 0.88576 0.44707 0.87952 1.00000
H5 H 0.19095 0.19681 0.42606 1.00000
H6 H 0.80319 0.80905 0.07394 1.00000
H7 H 0.80905 0.80319 0.57394 1.00000
H8 H 0.19681 0.19095 0.92606 1.00000
H9 H 0.53691 0.34133 0.10828 1.00000
H10 H 0.65867 0.46309 0.39172 1.00000
H11 H 0.46309 0.65867 0.89172 1.00000
H12 H 0.34133 0.53691 0.60828 1.00000
Rh1 Rh 0.06605 0.32812 0.67379 1.00000
Rh2 Rh 0.67188 0.93395 0.82621 1.00000
Rh3 Rh 0.93395 0.67188 0.32621 1.00000
Rh4 Rh 0.32812 0.06605 0.17379 1.00000
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