Ca3YTi2Cr2O12
Alexandria ALEXAlex-ID: agm010873691 · 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
AB2C2D3E12_32_spg1
Ca3Y2Ti3O12 Ca3Ti3Cr2O12 CaCrO4 CaCr2O4
2024-04-22 21:44:01.928470
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010873691).
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 agm010873691
data_agm010873691
_cell_length_a 5.37438
_cell_length_b 5.52097
_cell_length_c 7.64027
_cell_angle_alpha 90.05456
_cell_angle_beta 89.93334
_cell_angle_gamma 89.42916
_cell_volume 226.68873
_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
Ca1 Ca 0.51233 0.45146 0.75153 1.00000
Ca2 Ca 0.99072 0.95517 0.75274 1.00000
Ca3 Ca 0.48672 0.54830 0.24761 1.00000
Y1 Y 0.01430 0.05941 0.24794 1.00000
Ti1 Ti 0.99353 0.50634 0.50419 1.00000
Ti2 Ti 0.50291 0.99670 0.99445 1.00000
Cr1 Cr 0.99943 0.50192 0.00029 1.00000
Cr2 Cr 0.50091 0.00185 0.49841 1.00000
O1 O 0.29467 0.28002 0.45013 1.00000
O2 O 0.20194 0.80244 0.04749 1.00000
O3 O 0.69780 0.70882 0.95673 1.00000
O4 O 0.79699 0.20703 0.54092 1.00000
O5 O 0.70239 0.71053 0.54395 1.00000
O6 O 0.79327 0.20035 0.96525 1.00000
O7 O 0.29147 0.28243 0.05028 1.00000
O8 O 0.20218 0.79523 0.44807 1.00000
O9 O 0.42103 0.02243 0.74470 1.00000
O10 O 0.08460 0.52195 0.74496 1.00000
O11 O 0.59583 0.97483 0.25630 1.00000
O12 O 0.91697 0.47279 0.25405 1.00000
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