Pr3Mg7Tl4
Alexandria ALEXAlex-ID: agm005704063 · 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
A3B4C7_34_spg12
PrMg3Tl2 PrMgTl Mg
2023-06-29 16:59:49.497346
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005704063).
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 agm005704063
data_agm005704063
_cell_length_a 4.77993
_cell_length_b 9.12218
_cell_length_c 9.32281
_cell_angle_alpha 72.02144
_cell_angle_beta 75.14601
_cell_angle_gamma 74.81155
_cell_volume 366.26830
_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 0.30124 0.19256 0.20496 1.00000
Pr2 Pr 0.69876 0.80744 0.79504 1.00000
Pr3 Pr 0.00000 0.50000 0.50000 1.00000
Mg1 Mg 0.33062 0.82206 0.51670 1.00000
Mg2 Mg 0.49199 0.19878 0.81723 1.00000
Mg3 Mg 0.84317 0.38316 0.93051 1.00000
Mg4 Mg 0.66938 0.17794 0.48330 1.00000
Mg5 Mg 0.15683 0.61684 0.06949 1.00000
Mg6 Mg 0.00000 0.00000 0.00000 1.00000
Mg7 Mg 0.50801 0.80122 0.18277 1.00000
Tl1 Tl 0.64806 0.46163 0.24224 1.00000
Tl2 Tl 0.35194 0.53837 0.75776 1.00000
Tl3 Tl 0.87509 0.90719 0.34263 1.00000
Tl4 Tl 0.12491 0.09281 0.65737 1.00000
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