Ca2InAgO5
Alexandria ALEXAlex-ID: agm005150436 · 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_216_spg36
CaIn2O4 Ca(AgO2)2 CaO
2023-01-17 09:04:39.476591
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005150436).
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 agm005150436
data_agm005150436
_cell_length_a 3.35551
_cell_length_b 6.78794
_cell_length_c 11.39803
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.30995
_cell_volume 251.55775
_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 0.84784 0.69568 0.77269 1.00000
Ca2 Ca 0.07554 0.15109 0.66525 1.00000
Ca3 Ca 0.15216 0.30432 0.27269 1.00000
Ca4 Ca 0.92446 0.84891 0.16525 1.00000
In1 In 0.76681 0.53363 0.52387 1.00000
In2 In 0.23319 0.46637 0.02387 1.00000
Ag1 Ag 0.53871 0.07742 0.94318 1.00000
Ag2 Ag 0.46129 0.92258 0.44318 1.00000
O1 O 0.39489 0.78978 0.01147 1.00000
O2 O 0.69685 0.39371 0.89975 1.00000
O3 O 0.48143 0.96285 0.77274 1.00000
O4 O 0.25160 0.50321 0.65938 1.00000
O5 O 0.92161 0.84322 0.57563 1.00000
O6 O 0.60511 0.21022 0.51147 1.00000
O7 O 0.30315 0.60629 0.39975 1.00000
O8 O 0.51857 0.03715 0.27274 1.00000
O9 O 0.74840 0.49679 0.15938 1.00000
O10 O 0.07839 0.15678 0.07563 1.00000
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