ZnBi2O5
Alexandria ALEXAlex-ID: agm003274696 · 空间群: Pbca (#61)
基础信息
化学式
ZnBi2O5
Alex-ID
agm003274696
元素数
3
位点数
64
空间群
Pbca (#61)
晶系
orthorhombic
体积
934.56
ų
晶胞参数 a
5.5951
Å
晶胞参数 b
10.3096
Å
晶胞参数 c
16.2015
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
ZnBi2O5
Zn
8.00 · 12.5%
Bi
16.00 · 25.0%
O
40.00 · 62.5%
能量与稳定性
凸包上方能量
0.0279
eV/atom
形成能
-1.5243
eV/atom
校正后总能量
-368.2022
eV
原始总能量
-340.1106
eV
电子结构
间接带隙
0.2209
eV
直接带隙
0.2209
eV
费米能级态密度
7.4217
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C5_352_spg61
分解产物
BiO2 ZnO
计算时间
2022-05-19 23:21:50.214193
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: agm003274696).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003274696
data_agm003274696
_cell_length_a 5.59511
_cell_length_b 10.30961
_cell_length_c 16.20147
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 934.55546
_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
Zn1 Zn 0.55122 0.64105 0.59988 1.00000
Zn2 Zn 0.05122 0.85895 0.59988 1.00000
Zn3 Zn 0.05122 0.35895 0.90012 1.00000
Zn4 Zn 0.94878 0.64105 0.09988 1.00000
Zn5 Zn 0.44878 0.85895 0.09988 1.00000
Zn6 Zn 0.94878 0.14105 0.40012 1.00000
Zn7 Zn 0.44878 0.35895 0.40012 1.00000
Zn8 Zn 0.55122 0.14105 0.90012 1.00000
Bi1 Bi 0.88926 0.61624 0.43555 1.00000
Bi2 Bi 0.61074 0.11624 0.56445 1.00000
Bi3 Bi 0.11074 0.38376 0.56445 1.00000
Bi4 Bi 0.38926 0.88376 0.43555 1.00000
Bi5 Bi 0.11074 0.88376 0.93555 1.00000
Bi6 Bi 0.88926 0.11624 0.06445 1.00000
Bi7 Bi 0.61074 0.61624 0.93555 1.00000
Bi8 Bi 0.38926 0.38376 0.06445 1.00000
Bi9 Bi 0.11308 0.13760 0.75115 1.00000
Bi10 Bi 0.88692 0.86240 0.24885 1.00000
Bi11 Bi 0.38692 0.63760 0.24885 1.00000
Bi12 Bi 0.88692 0.36240 0.25115 1.00000
Bi13 Bi 0.61308 0.86240 0.74885 1.00000
Bi14 Bi 0.61308 0.36240 0.75115 1.00000
Bi15 Bi 0.38692 0.13760 0.25115 1.00000
Bi16 Bi 0.11308 0.63760 0.74885 1.00000
O1 O 0.02910 0.68702 0.32040 1.00000
O2 O 0.81204 0.01605 0.94864 1.00000
O3 O 0.68796 0.51605 0.05136 1.00000
O4 O 0.81604 0.22626 0.82961 1.00000
O5 O 0.68396 0.72626 0.17039 1.00000
O6 O 0.02910 0.18702 0.17960 1.00000
O7 O 0.68396 0.22626 0.32961 1.00000
O8 O 0.47090 0.18702 0.67960 1.00000
O9 O 0.81204 0.51605 0.55136 1.00000
O10 O 0.97090 0.31298 0.67960 1.00000
O11 O 0.47090 0.68702 0.82040 1.00000
O12 O 0.08466 0.77900 0.48777 1.00000
O13 O 0.31204 0.98395 0.55136 1.00000
O14 O 0.18396 0.27374 0.32961 1.00000
O15 O 0.67584 0.99319 0.14060 1.00000
O16 O 0.31204 0.48395 0.94864 1.00000
O17 O 0.97090 0.81298 0.82040 1.00000
O18 O 0.31604 0.77374 0.67039 1.00000
O19 O 0.58466 0.22100 0.01223 1.00000
O20 O 0.68796 0.01605 0.44864 1.00000
O21 O 0.91534 0.22100 0.51223 1.00000
O22 O 0.32416 0.00681 0.85940 1.00000
O23 O 0.18396 0.77374 0.17039 1.00000
O24 O 0.17584 0.00681 0.35940 1.00000
O25 O 0.91534 0.72100 0.98777 1.00000
O26 O 0.58466 0.72100 0.48777 1.00000
O27 O 0.18796 0.48395 0.44864 1.00000
O28 O 0.18796 0.98395 0.05136 1.00000
O29 O 0.17584 0.50681 0.14060 1.00000
O30 O 0.41534 0.27900 0.51223 1.00000
O31 O 0.41534 0.77900 0.98777 1.00000
O32 O 0.08466 0.27900 0.01223 1.00000
O33 O 0.32416 0.50681 0.64060 1.00000
O34 O 0.31604 0.27374 0.82961 1.00000
O35 O 0.81604 0.72626 0.67039 1.00000
O36 O 0.67584 0.49319 0.35940 1.00000
O37 O 0.82416 0.49319 0.85940 1.00000
O38 O 0.52910 0.81298 0.32040 1.00000
O39 O 0.82416 0.99319 0.64060 1.00000
O40 O 0.52910 0.31298 0.17960 1.00000
