ScMoI4O15
Alexandria ALEXAlex-ID: agm009031815 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D15_0_spg4
Sc(IO3)3 Sc2(MoO4)3 MoO4 I2O5
2024-07-12 18:33:12.706658
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009031815).
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 agm009031815
data_agm009031815
_cell_length_a 13.64133
_cell_length_b 7.66383
_cell_length_c 7.56683
_cell_angle_alpha 58.35298
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 673.43796
_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
Sc1 Sc 0.06639 0.97843 0.98206 1.00000
Sc2 Sc 0.56639 0.02157 0.01794 1.00000
Mo1 Mo 0.21865 0.47834 0.25176 1.00000
Mo2 Mo 0.71865 0.52166 0.74824 1.00000
I1 I 0.46708 0.49675 0.19989 1.00000
I2 I 0.96708 0.50325 0.80011 1.00000
I3 I 0.31420 0.26058 0.76970 1.00000
I4 I 0.81420 0.73942 0.23030 1.00000
I5 I 0.19530 0.83636 0.46241 1.00000
I6 I 0.69530 0.16364 0.53759 1.00000
I7 I 0.97653 0.23885 0.43901 1.00000
I8 I 0.47653 0.76115 0.56099 1.00000
O1 O 0.34753 0.63794 0.16310 1.00000
O2 O 0.84753 0.36206 0.83690 1.00000
O3 O 0.54927 0.71281 0.11397 1.00000
O4 O 0.04927 0.28719 0.88603 1.00000
O5 O 0.46242 0.48313 0.96850 1.00000
O6 O 0.96242 0.51687 0.03150 1.00000
O7 O 0.31403 0.26599 0.52027 1.00000
O8 O 0.81403 0.73401 0.47973 1.00000
O9 O 0.41988 0.09440 0.88948 1.00000
O10 O 0.91988 0.90560 0.11052 1.00000
O11 O 0.21677 0.06891 0.90053 1.00000
O12 O 0.71677 0.93109 0.09947 1.00000
O13 O 0.21860 0.59233 0.47491 1.00000
O14 O 0.71860 0.40767 0.52509 1.00000
O15 O 0.13052 0.73509 0.70343 1.00000
O16 O 0.63052 0.26491 0.29657 1.00000
O17 O 0.08685 0.92638 0.28355 1.00000
O18 O 0.58685 0.07362 0.71645 1.00000
O19 O 0.95218 0.46701 0.44905 1.00000
O20 O 0.45218 0.53299 0.55095 1.00000
O21 O 0.84231 0.16586 0.42355 1.00000
O22 O 0.34231 0.83414 0.57645 1.00000
O23 O 0.99029 0.03588 0.71377 1.00000
O24 O 0.49029 0.96412 0.28623 1.00000
O25 O 0.12547 0.27949 0.43843 1.00000
O26 O 0.62547 0.72051 0.56157 1.00000
O27 O 0.13894 0.68756 0.09539 1.00000
O28 O 0.63894 0.31244 0.90461 1.00000
O29 O 0.24424 0.36240 0.11234 1.00000
O30 O 0.74424 0.63760 0.88766 1.00000
