BaMnV2ZnO8
Alexandria ALEXAlex-ID: agm010920109 · 空间群: Iba2 (#45)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E8_3_spg45
Mn2V2O7 Ba2V2O7 ZnO
2024-11-02 18:56:18.982902
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010920109).
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 agm010920109
data_agm010920109
_cell_length_a 10.01603
_cell_length_b 10.01603
_cell_length_c 10.01603
_cell_angle_alpha 128.55691
_cell_angle_beta 100.93344
_cell_angle_gamma 100.78008
_cell_volume 707.89713
_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
Ba1 Ba 0.87496 0.75064 0.37559 1.00000
Ba2 Ba 0.87505 0.25064 0.87568 1.00000
Ba3 Ba 0.37496 0.99937 0.12432 1.00000
Ba4 Ba 0.37505 0.49937 0.62441 1.00000
Mn1 Mn 0.03797 0.58218 0.70949 1.00000
Mn2 Mn 0.37269 0.08218 0.54420 1.00000
Mn3 Mn 0.53797 0.82849 0.45580 1.00000
Mn4 Mn 0.87269 0.32849 0.29051 1.00000
V1 V 0.04672 0.04672 0.00000 1.00000
V2 V 0.54672 0.54672 0.00000 1.00000
V3 V 0.70479 0.20479 0.50000 1.00000
V4 V 0.20479 0.70479 0.50000 1.00000
V5 V 0.54507 0.12826 0.92354 1.00000
V6 V 0.04507 0.12153 0.41681 1.00000
V7 V 0.20472 0.62153 0.07646 1.00000
V8 V 0.70472 0.62826 0.58319 1.00000
Zn1 Zn 0.70956 0.91486 0.04188 1.00000
Zn2 Zn 0.37297 0.41486 0.20529 1.00000
Zn3 Zn 0.20956 0.16768 0.79471 1.00000
Zn4 Zn 0.87297 0.66768 0.95812 1.00000
O1 O 0.04008 0.03399 0.81761 1.00000
O2 O 0.71638 0.53399 0.99391 1.00000
O3 O 0.54008 0.72247 0.00609 1.00000
O4 O 0.21638 0.22247 0.18239 1.00000
O5 O 0.71323 0.03283 0.49870 1.00000
O6 O 0.03413 0.53283 0.31961 1.00000
O7 O 0.21323 0.71452 0.68039 1.00000
O8 O 0.53413 0.21452 0.50130 1.00000
O9 O 0.71443 0.31059 0.09542 1.00000
O10 O 0.04131 0.12665 0.59277 1.00000
O11 O 0.21443 0.11901 0.40383 1.00000
O12 O 0.54131 0.94855 0.91467 1.00000
O13 O 0.03388 0.62665 0.08533 1.00000
O14 O 0.71517 0.81059 0.59617 1.00000
O15 O 0.53388 0.44855 0.40723 1.00000
O16 O 0.21517 0.61901 0.90458 1.00000
O17 O 0.89620 0.09887 0.05655 1.00000
O18 O 0.54232 0.59887 0.20267 1.00000
O19 O 0.39620 0.33964 0.79733 1.00000
O20 O 0.04232 0.83964 0.94345 1.00000
O21 O 0.85150 0.41633 0.70609 1.00000
O22 O 0.21024 0.91633 0.56482 1.00000
O23 O 0.35150 0.64542 0.43518 1.00000
O24 O 0.71024 0.14542 0.29391 1.00000
O25 O 0.53983 0.06525 0.71367 1.00000
O26 O 0.89490 0.91715 0.20693 1.00000
O27 O 0.03983 0.32616 0.47459 1.00000
O28 O 0.39490 0.18797 0.97775 1.00000
O29 O 0.21022 0.41715 0.02225 1.00000
O30 O 0.85157 0.56525 0.52541 1.00000
O31 O 0.71022 0.68797 0.79307 1.00000
O32 O 0.35157 0.82616 0.28633 1.00000
