Pr12Mg3(GaTe7)4
Alexandria ALEXAlex-ID: agm016976937 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C12D28_0_spg1
Pr8Te15 Pr2Te3 MgTe GaTe
2025-01-18 14:54:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016976937).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm016976937
data_agm016976937
_cell_length_a 11.45604
_cell_length_b 13.17161
_cell_length_c 13.21365
_cell_angle_alpha 119.89684
_cell_angle_beta 115.69227
_cell_angle_gamma 89.98479
_cell_volume 1497.01790
_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 0.22750 0.79503 0.85799 1.00000
Pr2 Pr 0.22426 0.30277 0.86271 1.00000
Pr3 Pr 0.13623 0.55300 0.36224 1.00000
Pr4 Pr 0.14332 0.05006 0.36920 1.00000
Pr5 Pr 0.63250 0.75382 0.77399 1.00000
Pr6 Pr 0.63649 0.25779 0.77433 1.00000
Pr7 Pr 0.77250 0.19243 0.14051 1.00000
Pr8 Pr 0.77524 0.68395 0.13826 1.00000
Pr9 Pr 0.86123 0.43294 0.63726 1.00000
Pr10 Pr 0.85981 0.93843 0.63152 1.00000
Pr11 Pr 0.36780 0.23713 0.22921 1.00000
Pr12 Pr 0.36311 0.72637 0.22308 1.00000
Mg1 Mg 0.00014 0.73533 0.00002 1.00000
Mg2 Mg 0.99977 0.26944 0.99991 1.00000
Mg3 Mg 0.00047 0.00316 0.00013 1.00000
Ga1 Ga 0.66479 0.98809 0.33192 1.00000
Ga2 Ga 0.66833 0.48908 0.33443 1.00000
Ga3 Ga 0.33423 0.90731 0.66795 1.00000
Ga4 Ga 0.33253 0.40567 0.66559 1.00000
Te1 Te 0.66611 0.68677 0.33267 1.00000
Te2 Te 0.66697 0.18775 0.33382 1.00000
Te3 Te 0.33588 0.10783 0.67198 1.00000
Te4 Te 0.33113 0.60205 0.66155 1.00000
Te5 Te 0.57033 0.98730 0.48342 1.00000
Te6 Te 0.57958 0.49152 0.49056 1.00000
Te7 Te 0.51386 0.78825 0.08735 1.00000
Te8 Te 0.51178 0.29123 0.08814 1.00000
Te9 Te 0.91001 0.95614 0.42032 1.00000
Te10 Te 0.91395 0.46040 0.42948 1.00000
Te11 Te 0.42543 0.75364 0.51400 1.00000
Te12 Te 0.42535 0.25299 0.51255 1.00000
Te13 Te 0.48771 0.95287 0.91324 1.00000
Te14 Te 0.48589 0.45259 0.91122 1.00000
Te15 Te 0.08826 0.78538 0.57577 1.00000
Te16 Te 0.08761 0.28262 0.57375 1.00000
Te17 Te 0.90047 0.24417 0.74135 1.00000
Te18 Te 0.90331 0.75626 0.75080 1.00000
Te19 Te 0.25030 0.95599 0.15189 1.00000
Te20 Te 0.25723 0.45436 0.15985 1.00000
Te21 Te 0.84879 0.92947 0.09802 1.00000
Te22 Te 0.84001 0.42301 0.09825 1.00000
Te23 Te 0.10085 0.75878 0.25633 1.00000
Te24 Te 0.09672 0.25586 0.25010 1.00000
Te25 Te 0.74976 0.05412 0.84670 1.00000
Te26 Te 0.74369 0.55313 0.84444 1.00000
Te27 Te 0.15322 0.08286 0.90334 1.00000
Te28 Te 0.15552 0.58015 0.89889 1.00000
