BaHfZn4O7
Alexandria ALEXAlex-ID: agm022016506 · 空间群: Pna2_1 (#33)
基础信息
化学式
BaHfZn4O7
Alex-ID
agm022016506
元素数
4
位点数
52
空间群
Pna2_1 (#33)
晶系
orthorhombic
体积
701.81
ų
晶胞参数 a
6.2865
Å
晶胞参数 b
10.2523
Å
晶胞参数 c
10.8892
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
BaHfZn4O7
Ba
4.00 · 7.7%
Hf
4.00 · 7.7%
Zn
16.00 · 30.8%
O
28.00 · 53.8%
能量与稳定性
凸包上方能量
0.0371
eV/atom
形成能
-2.5173
eV/atom
校正后总能量
-337.6870
eV
原始总能量
-318.0229
eV
电子结构
间接带隙
2.2638
eV
直接带隙
2.2638
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC4D7_10_spg33
分解产物
BaHfO3 ZnO
计算时间
2024-12-20 05:52:29
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022016506).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm022016506
data_agm022016506
_cell_length_a 6.28646
_cell_length_b 10.25231
_cell_length_c 10.88915
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 701.81366
_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 0.00205 0.50505 0.83519 1.00000
Ba2 Ba 0.99795 0.00505 0.16481 1.00000
Ba3 Ba 0.50205 0.00505 0.66481 1.00000
Ba4 Ba 0.49795 0.50505 0.33519 1.00000
Hf1 Hf 0.00105 0.12810 0.83341 1.00000
Hf2 Hf 0.99895 0.62810 0.16659 1.00000
Hf3 Hf 0.50105 0.62810 0.66659 1.00000
Hf4 Hf 0.49895 0.12810 0.33341 1.00000
Zn1 Zn 0.99852 0.06729 0.49995 1.00000
Zn2 Zn 0.00148 0.56729 0.50005 1.00000
Zn3 Zn 0.49852 0.56729 0.00005 1.00000
Zn4 Zn 0.50148 0.06729 0.99995 1.00000
Zn5 Zn 0.25668 0.31704 0.58546 1.00000
Zn6 Zn 0.74332 0.81704 0.41454 1.00000
Zn7 Zn 0.75668 0.81704 0.91454 1.00000
Zn8 Zn 0.24332 0.31704 0.08546 1.00000
Zn9 Zn 0.25761 0.81626 0.41303 1.00000
Zn10 Zn 0.74239 0.31626 0.58697 1.00000
Zn11 Zn 0.75761 0.31626 0.08697 1.00000
Zn12 Zn 0.24239 0.81626 0.91303 1.00000
Zn13 Zn 0.00061 0.31660 0.32830 1.00000
Zn14 Zn 0.99939 0.81660 0.67170 1.00000
Zn15 Zn 0.50061 0.81660 0.17170 1.00000
Zn16 Zn 0.49939 0.31660 0.82830 1.00000
O1 O 0.74940 0.23349 0.25145 1.00000
O2 O 0.25060 0.73349 0.74855 1.00000
O3 O 0.24940 0.73349 0.24855 1.00000
O4 O 0.75060 0.23349 0.75145 1.00000
O5 O 0.72724 0.75546 0.74330 1.00000
O6 O 0.27276 0.25546 0.25670 1.00000
O7 O 0.22724 0.25546 0.75670 1.00000
O8 O 0.77276 0.75546 0.24330 1.00000
O9 O 0.99945 0.74401 0.00711 1.00000
O10 O 0.00055 0.24401 0.99289 1.00000
O11 O 0.49945 0.24401 0.49289 1.00000
O12 O 0.50055 0.74401 0.50711 1.00000
O13 O 0.00091 0.75998 0.49998 1.00000
O14 O 0.99909 0.25998 0.50002 1.00000
O15 O 0.50091 0.25998 0.00002 1.00000
O16 O 0.49909 0.75998 0.99998 1.00000
O17 O 0.25555 0.00946 0.40737 1.00000
O18 O 0.74445 0.50946 0.59263 1.00000
O19 O 0.75555 0.50946 0.09263 1.00000
O20 O 0.24445 0.00946 0.90737 1.00000
O21 O 0.98613 0.50961 0.32508 1.00000
O22 O 0.01387 0.00961 0.67492 1.00000
O23 O 0.48613 0.00961 0.17492 1.00000
O24 O 0.51387 0.50961 0.82508 1.00000
O25 O 0.27054 0.50970 0.58085 1.00000
O26 O 0.72946 0.00970 0.41915 1.00000
O27 O 0.77054 0.00970 0.91915 1.00000
O28 O 0.22946 0.50970 0.08085 1.00000
