Ba2ZrMnTe5
Alexandria ALEXAlex-ID: agm005160686 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_211_spg36
ZrTe2 BaTe Mn MnTe2
2023-01-16 09:45:17.368644
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005160686).
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 agm005160686
data_agm005160686
_cell_length_a 4.65903
_cell_length_b 10.22136
_cell_length_c 13.20854
_cell_angle_alpha 89.99919
_cell_angle_beta 89.99997
_cell_angle_gamma 103.16837
_cell_volume 612.47216
_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
Ba1 Ba 0.88807 0.77595 0.81577 1.00000
Ba2 Ba 0.12002 0.23986 0.68977 1.00000
Ba3 Ba 0.11193 0.22405 0.31578 1.00000
Ba4 Ba 0.87998 0.76014 0.18976 1.00000
Zr1 Zr 0.79859 0.59772 0.49722 1.00000
Zr2 Zr 0.20140 0.40228 0.99722 1.00000
Mn1 Mn 0.60041 0.19940 0.97667 1.00000
Mn2 Mn 0.39959 0.80060 0.47666 1.00000
Te1 Te 0.34588 0.69166 0.00452 1.00000
Te2 Te 0.70709 0.41382 0.84948 1.00000
Te3 Te 0.51773 0.03503 0.81066 1.00000
Te4 Te 0.30894 0.61843 0.63725 1.00000
Te5 Te 0.94713 0.89549 0.54264 1.00000
Te6 Te 0.65412 0.30834 0.50452 1.00000
Te7 Te 0.29291 0.58618 0.34948 1.00000
Te8 Te 0.48228 0.96497 0.31065 1.00000
Te9 Te 0.69106 0.38158 0.13725 1.00000
Te10 Te 0.05287 0.10451 0.04264 1.00000
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