Na2InGeSe5
Alexandria ALEXAlex-ID: agm005149302 · 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_78_spg36
Na2In2GeSe6 Na2GeSe3 Se
2023-01-16 09:37:27.698104
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149302).
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 agm005149302
data_agm005149302
_cell_length_a 3.65421
_cell_length_b 10.18561
_cell_length_c 13.14114
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 100.33372
_cell_volume 481.18452
_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
Na1 Na 0.88580 0.77160 0.80654 1.00000
Na2 Na 0.12517 0.25034 0.67537 1.00000
Na3 Na 0.11420 0.22840 0.30654 1.00000
Na4 Na 0.87483 0.74966 0.17537 1.00000
In1 In 0.77382 0.54763 0.53665 1.00000
In2 In 0.22618 0.45237 0.03665 1.00000
Ge1 Ge 0.56288 0.12576 0.92922 1.00000
Ge2 Ge 0.43712 0.87424 0.42922 1.00000
Se1 Se 0.35327 0.70655 0.99186 1.00000
Se2 Se 0.68015 0.36031 0.89015 1.00000
Se3 Se 0.51055 0.02110 0.76954 1.00000
Se4 Se 0.28617 0.57234 0.68347 1.00000
Se5 Se 0.96606 0.93211 0.54116 1.00000
Se6 Se 0.64673 0.29345 0.49186 1.00000
Se7 Se 0.31985 0.63969 0.39015 1.00000
Se8 Se 0.48945 0.97890 0.26954 1.00000
Se9 Se 0.71383 0.42766 0.18347 1.00000
Se10 Se 0.03394 0.06789 0.04116 1.00000
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