Ca2TiGaSi2O9F
Alexandria ALEXAlex-ID: agm010343326 · 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
ABCD2E2F9_6_spg1
CaTiSiO5 CaGa2(SiO4)2 CaF2
2025-01-19 01:53:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010343326).
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 agm010343326
data_agm010343326
_cell_length_a 5.42744
_cell_length_b 5.50502
_cell_length_c 7.27842
_cell_angle_alpha 104.81931
_cell_angle_beta 103.96691
_cell_angle_gamma 105.97907
_cell_volume 190.39821
_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 0.15353 0.83229 0.78965 1.00000
Ca2 Ca 0.84693 0.16956 0.21087 1.00000
Ti1 Ti 0.50891 0.49379 0.47961 1.00000
Ga1 Ga 0.50161 0.49931 0.00793 1.00000
Si1 Si 0.18895 0.81630 0.24494 1.00000
Si2 Si 0.80826 0.18445 0.75613 1.00000
O1 O 0.58552 0.17902 0.87684 1.00000
O2 O 0.19796 0.60982 0.37407 1.00000
O3 O 0.40885 0.82253 0.12056 1.00000
O4 O 0.80515 0.39096 0.62744 1.00000
O5 O 0.24862 0.12231 0.39751 1.00000
O6 O 0.10828 0.25898 0.92500 1.00000
O7 O 0.74812 0.87649 0.60890 1.00000
O8 O 0.88961 0.74288 0.07483 1.00000
O9 O 0.59369 0.43708 0.25771 1.00000
F1 F 0.40602 0.56420 0.74801 1.00000
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