Pr3TiSb5H
Alexandria ALEXAlex-ID: agm073030833 · 空间群: P6_3/mcm (#193)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D5_90_spg193
PrTiSb3 Pr2Sb5 PrSb TiH2
2024-10-29 03:53:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073030833).
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 agm073030833
data_agm073030833
_cell_length_a 9.50919
_cell_length_b 9.50919
_cell_length_c 6.50068
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 509.06893
_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
Pr1 Pr 0.00000 0.38154 0.75000 1.00000
Pr2 Pr 0.00000 0.61846 0.25000 1.00000
Pr3 Pr 0.61846 0.00000 0.25000 1.00000
Pr4 Pr 0.38154 0.00000 0.75000 1.00000
Pr5 Pr 0.61846 0.61846 0.75000 1.00000
Pr6 Pr 0.38154 0.38154 0.25000 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Ti2 Ti 0.00000 0.00000 0.50000 1.00000
Sb1 Sb 0.00000 0.26053 0.25000 1.00000
Sb2 Sb 0.00000 0.73947 0.75000 1.00000
Sb3 Sb 0.73947 0.00000 0.75000 1.00000
Sb4 Sb 0.26053 0.00000 0.25000 1.00000
Sb5 Sb 0.73947 0.73947 0.25000 1.00000
Sb6 Sb 0.26053 0.26053 0.75000 1.00000
Sb7 Sb 0.33333 0.66667 0.00000 1.00000
Sb8 Sb 0.66667 0.33333 0.00000 1.00000
Sb9 Sb 0.66667 0.33333 0.50000 1.00000
Sb10 Sb 0.33333 0.66667 0.50000 1.00000
H1 H 0.00000 0.00000 0.25000 1.00000
H2 H 0.00000 0.00000 0.75000 1.00000
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