Ca3(Sb2Pd)2
Alexandria ALEXAlex-ID: agm005648226 · 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
A2B3C4_141_spg12
CaSb Sb2Pd CaSbPd
2023-06-26 19:13:34.533855
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648226).
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 agm005648226
data_agm005648226
_cell_length_a 4.62880
_cell_length_b 6.29301
_cell_length_c 8.79324
_cell_angle_alpha 103.21186
_cell_angle_beta 90.00000
_cell_angle_gamma 111.57836
_cell_volume 230.88151
_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
Ca1 Ca 0.62381 0.24762 0.69533 1.00000
Ca2 Ca 0.00000 0.00000 0.00000 1.00000
Ca3 Ca 0.37619 0.75238 0.30467 1.00000
Sb1 Sb 0.70306 0.40612 0.08394 1.00000
Sb2 Sb 0.29694 0.59388 0.91606 1.00000
Sb3 Sb 0.91840 0.83680 0.61398 1.00000
Sb4 Sb 0.08160 0.16320 0.38602 1.00000
Pd1 Pd 0.70483 0.40965 0.39411 1.00000
Pd2 Pd 0.29517 0.59035 0.60589 1.00000
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