CrGeO4
Alexandria ALEXAlex-ID: agm005820587 · 空间群: I4_1md (#109)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_960_spg74
GeO2 CrO2
2023-07-30 21:30:25.021009
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005820587).
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 agm005820587
data_agm005820587
_cell_length_a 5.36146
_cell_length_b 5.36146
_cell_length_c 5.36146
_cell_angle_alpha 107.84868
_cell_angle_beta 107.84869
_cell_angle_gamma 112.76743
_cell_volume 118.34289
_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
Cr1 Cr 0.75061 0.75061 1.00000 1.00000
Cr2 Cr 0.50061 0.00061 0.50000 1.00000
Ge1 Ge 0.25062 0.25062 0.00000 1.00000
Ge2 Ge 0.00062 0.50062 0.50000 1.00000
O1 O 0.75478 0.45183 0.69705 1.00000
O2 O 0.24463 0.93988 0.69525 1.00000
O3 O 0.20183 0.00478 0.19705 1.00000
O4 O 0.68988 0.49463 0.19525 1.00000
O5 O 0.29938 0.49463 0.80475 1.00000
O6 O 0.80774 0.00478 0.80295 1.00000
O7 O 0.75478 0.05774 0.30295 1.00000
O8 O 0.24463 0.54938 0.30475 1.00000
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