Ti(H2Ir)4
Alexandria ALEXAlex-ID: agm007339077 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_152_spg12
TiIr7 TiIr3 H2
2024-03-06 00:13:59.668314
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007339077).
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 agm007339077
data_agm007339077
_cell_length_a 5.61008
_cell_length_b 5.15922
_cell_length_c 5.18547
_cell_angle_alpha 112.93491
_cell_angle_beta 113.10648
_cell_angle_gamma 99.83714
_cell_volume 117.47954
_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
Ti1 Ti 0.50000 0.00000 0.50000 1.00000
H1 H 0.36464 0.57029 0.79207 1.00000
H2 H 0.63536 0.42971 0.20793 1.00000
H3 H 0.85852 0.57031 0.77910 1.00000
H4 H 0.14542 0.92497 0.71320 1.00000
H5 H 0.14148 0.42969 0.22090 1.00000
H6 H 0.91468 0.15647 0.75850 1.00000
H7 H 0.08532 0.84353 0.24150 1.00000
H8 H 0.85458 0.07503 0.28680 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Ir2 Ir 0.50000 0.00000 0.00000 1.00000
Ir3 Ir 0.00000 0.50000 0.50000 1.00000
Ir4 Ir 0.50000 0.50000 0.50000 1.00000
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