TmBeCrO4
Alexandria ALEXAlex-ID: agm005062529 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_9_spg74
TmCrO3 BeO
2022-07-15 08:18:19.120751
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005062529).
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
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# CIF generated by HEAS from Alexandria entry agm005062529
data_agm005062529
_cell_length_a 5.83209
_cell_length_b 6.06376
_cell_length_c 6.06376
_cell_angle_alpha 64.27179
_cell_angle_beta 61.25600
_cell_angle_gamma 61.25600
_cell_volume 159.00694
_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
Tm1 Tm 0.00000 0.00000 0.00000 1.00000
Tm2 Tm 0.00000 0.50000 0.50000 1.00000
Be1 Be 0.58440 0.66560 0.16560 1.00000
Be2 Be 0.41560 0.33440 0.83440 1.00000
Cr1 Cr 0.50000 0.00000 0.50000 1.00000
Cr2 Cr 0.00000 0.00000 0.50000 1.00000
O1 O 0.74199 0.78718 0.72883 1.00000
O2 O 0.25801 0.77117 0.71282 1.00000
O3 O 0.74199 0.22883 0.28718 1.00000
O4 O 0.25801 0.21282 0.27117 1.00000
O5 O 0.25898 0.75258 0.25258 1.00000
O6 O 0.73587 0.75258 0.25258 1.00000
O7 O 0.26413 0.24742 0.74742 1.00000
O8 O 0.74102 0.24742 0.74742 1.00000
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