CaV2(PdSe2)3
Alexandria ALEXAlex-ID: agm071556910 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_636_spg212
VPd5 V(PdSe2)2 V3Se4 CaSe
2024-09-09 10:50:40.212223
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071556910).
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 agm071556910
data_agm071556910
_cell_length_a 11.17775
_cell_length_b 11.17775
_cell_length_c 11.17775
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1396.57337
_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 0.62500 0.62500 0.62500 1.00000
Ca2 Ca 0.87500 0.37500 0.12500 1.00000
Ca3 Ca 0.37500 0.12500 0.87500 1.00000
Ca4 Ca 0.12500 0.87500 0.37500 1.00000
V1 V 0.05921 0.05921 0.05921 1.00000
V2 V 0.44079 0.94079 0.55921 1.00000
V3 V 0.94079 0.55921 0.44079 1.00000
V4 V 0.55921 0.44079 0.94079 1.00000
V5 V 0.30921 0.80921 0.69079 1.00000
V6 V 0.19079 0.19079 0.19079 1.00000
V7 V 0.80921 0.69079 0.30921 1.00000
V8 V 0.69079 0.30921 0.80921 1.00000
Pd1 Pd 0.12500 0.67554 0.57446 1.00000
Pd2 Pd 0.37500 0.32446 0.07446 1.00000
Pd3 Pd 0.87500 0.17554 0.92554 1.00000
Pd4 Pd 0.62500 0.82446 0.42554 1.00000
Pd5 Pd 0.57446 0.12500 0.67554 1.00000
Pd6 Pd 0.07446 0.37500 0.32446 1.00000
Pd7 Pd 0.92554 0.87500 0.17554 1.00000
Pd8 Pd 0.42554 0.62500 0.82446 1.00000
Pd9 Pd 0.67554 0.57446 0.12500 1.00000
Pd10 Pd 0.32446 0.07446 0.37500 1.00000
Pd11 Pd 0.17554 0.92554 0.87500 1.00000
Pd12 Pd 0.82446 0.42554 0.62500 1.00000
Se1 Se 0.86820 0.09118 0.13397 1.00000
Se2 Se 0.63180 0.90882 0.63397 1.00000
Se3 Se 0.13180 0.59118 0.36603 1.00000
Se4 Se 0.36820 0.40882 0.86603 1.00000
Se5 Se 0.13397 0.86820 0.09118 1.00000
Se6 Se 0.63397 0.63180 0.90882 1.00000
Se7 Se 0.36603 0.13180 0.59118 1.00000
Se8 Se 0.86603 0.36820 0.40882 1.00000
Se9 Se 0.09118 0.13397 0.86820 1.00000
Se10 Se 0.90882 0.63397 0.63180 1.00000
Se11 Se 0.59118 0.36603 0.13180 1.00000
Se12 Se 0.40882 0.86603 0.36820 1.00000
Se13 Se 0.34118 0.61820 0.61603 1.00000
Se14 Se 0.15882 0.38180 0.11603 1.00000
Se15 Se 0.84118 0.88180 0.38397 1.00000
Se16 Se 0.65882 0.11820 0.88397 1.00000
Se17 Se 0.11820 0.88397 0.65882 1.00000
Se18 Se 0.88180 0.38397 0.84118 1.00000
Se19 Se 0.38180 0.11603 0.15882 1.00000
Se20 Se 0.61820 0.61603 0.34118 1.00000
Se21 Se 0.38397 0.84118 0.88180 1.00000
Se22 Se 0.88397 0.65882 0.11820 1.00000
Se23 Se 0.61603 0.34118 0.61820 1.00000
Se24 Se 0.11603 0.15882 0.38180 1.00000
