K2CaVO4
Alexandria ALEXAlex-ID: agm004765355 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_489_spg70
CaV2O4 K3VO4 CaO V
2023-01-28 01:39:41.509985
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004765355).
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 agm004765355
data_agm004765355
_cell_length_a 5.88346
_cell_length_b 6.91579
_cell_length_c 11.62332
_cell_angle_alpha 83.81985
_cell_angle_beta 75.33965
_cell_angle_gamma 64.82627
_cell_volume 414.08476
_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
K1 K 0.20041 1.00000 0.59918 1.00000
K2 K 0.79959 0.00000 0.40082 1.00000
K3 K 0.54959 0.50000 0.90082 1.00000
K4 K 0.95041 0.50000 0.09918 1.00000
Ca1 Ca 0.75000 0.50000 0.50000 1.00000
Ca2 Ca 0.00000 0.00000 0.00000 1.00000
V1 V 0.25000 0.50000 0.50000 1.00000
V2 V 0.50000 0.00000 0.00000 1.00000
O1 O 0.35248 0.81457 0.06603 1.00000
O2 O 0.23308 0.18543 0.93397 1.00000
O3 O 0.83295 0.81457 0.93397 1.00000
O4 O 0.58150 0.18543 0.06603 1.00000
O5 O 0.39752 0.68543 0.43397 1.00000
O6 O 0.51692 0.31457 0.56603 1.00000
O7 O 0.91705 0.68543 0.56603 1.00000
O8 O 0.16850 0.31457 0.43397 1.00000
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