Bi25BO39
Alexandria ALEXAlex-ID: agm006229890 · 空间群: P1 (#1)
基础信息
化学式
Bi25BO39
Alex-ID
agm006229890
元素数
3
位点数
65
空间群
P1 (#1)
晶系
triclinic
体积
1,216.00
ų
晶胞参数 a
9.2722
Å
晶胞参数 b
9.9250
Å
晶胞参数 c
14.4617
Å
α 角
91.73
°
β 角
90.13
°
γ 角
113.90
°
组成
元素组成（原子分数）
组成信息
化学式
Bi25BO39
Bi
25.00 · 38.5%
B
1.00 · 1.5%
O
39.00 · 60.0%
能量与稳定性
凸包上方能量
0.0799
eV/atom
形成能
-1.6178
eV/atom
校正后总能量
-402.2258
eV
原始总能量
-374.8364
eV
电子结构
间接带隙
2.2970
eV
直接带隙
2.3036
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB25C39_0_spg1
分解产物
Bi4B2O9 Bi2O3
计算时间
2024-04-06 15:54:53.359608
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: agm006229890).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006229890
data_agm006229890
_cell_length_a 9.27219
_cell_length_b 9.92503
_cell_length_c 14.46170
_cell_angle_alpha 91.73121
_cell_angle_beta 90.12596
_cell_angle_gamma 113.90455
_cell_volume 1215.99740
_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
Bi1 Bi 0.21613 0.43836 0.93463 1.00000
Bi2 Bi 0.61400 0.80211 0.93350 1.00000
Bi3 Bi 0.48147 0.89827 0.64390 1.00000
Bi4 Bi 0.24126 0.45485 0.68533 1.00000
Bi5 Bi 0.32707 0.96077 0.86296 1.00000
Bi6 Bi 0.93918 0.63591 0.84797 1.00000
Bi7 Bi 0.34944 0.81422 0.40953 1.00000
Bi8 Bi 0.08146 0.93132 0.27247 1.00000
Bi9 Bi 0.52521 0.32503 0.76362 1.00000
Bi10 Bi 0.75109 0.21418 0.93686 1.00000
Bi11 Bi 0.27668 0.10136 0.56200 1.00000
Bi12 Bi 0.78212 0.95257 0.42544 1.00000
Bi13 Bi 0.97126 0.71285 0.55534 1.00000
Bi14 Bi 0.11880 0.37793 0.41851 1.00000
Bi15 Bi 0.23837 0.75402 0.07710 1.00000
Bi16 Bi 0.41233 0.55799 0.22793 1.00000
Bi17 Bi 0.74754 0.27134 0.55243 1.00000
Bi18 Bi 0.95572 0.10081 0.70406 1.00000
Bi19 Bi 0.97885 0.35310 0.15811 1.00000
Bi20 Bi 0.70242 0.93411 0.17990 1.00000
Bi21 Bi 0.83911 0.53373 0.33863 1.00000
Bi22 Bi 0.44065 0.24216 0.34080 1.00000
Bi23 Bi 0.66440 0.68611 0.69679 1.00000
Bi24 Bi 0.77468 0.59776 0.07683 1.00000
Bi25 Bi 0.42641 0.21254 0.08343 1.00000
B1 B 0.60247 0.55618 0.50860 1.00000
O1 O 0.99824 0.70767 0.99937 1.00000
O2 O 0.98532 0.35183 0.99681 1.00000
O3 O 0.00117 0.95277 0.61104 1.00000
O4 O 0.28325 0.67143 0.94674 1.00000
O5 O 0.52898 0.91464 0.83177 1.00000
O6 O 0.09851 0.43739 0.80804 1.00000
O7 O 0.47867 0.53000 0.78728 1.00000
O8 O 0.26308 0.87420 0.54471 1.00000
O9 O 0.79787 0.77460 0.83906 1.00000
O10 O 0.35564 0.96952 0.01120 1.00000
O11 O 0.72342 0.06444 0.64664 1.00000
O12 O 0.45435 0.19321 0.88641 1.00000
O13 O 0.74250 0.44171 0.87852 1.00000
O14 O 0.22937 0.06280 0.39081 1.00000
O15 O 0.26563 0.25769 0.72075 1.00000
O16 O 0.54997 0.89247 0.49961 1.00000
O17 O 0.75642 0.00624 0.99841 1.00000
O18 O 0.51731 0.49819 0.58805 1.00000
O19 O 0.27748 0.59968 0.45952 1.00000
O20 O 0.03267 0.45667 0.30460 1.00000
O21 O 0.83807 0.59641 0.68755 1.00000
O22 O 0.40852 0.06977 0.68794 1.00000
O23 O 0.59719 0.86195 0.31787 1.00000
O24 O 0.73044 0.69725 0.52419 1.00000
O25 O 0.50806 0.18472 0.48993 1.00000
O26 O 0.90257 0.48575 0.47746 1.00000
O27 O 0.27599 0.34550 0.30829 1.00000
O28 O 0.22003 0.48694 0.12299 1.00000
O29 O 0.49112 0.75338 0.11775 1.00000
O30 O 0.02776 0.28451 0.61513 1.00000
O31 O 0.98902 0.75834 0.38008 1.00000
O32 O 0.81770 0.78159 0.17409 1.00000
O33 O 0.53747 0.43920 0.16871 1.00000
O34 O 0.81791 0.18382 0.43417 1.00000
O35 O 0.58239 0.49290 0.42203 1.00000
O36 O 0.36968 0.09420 0.20680 1.00000
O37 O 0.92043 0.54215 0.16738 1.00000
O38 O 0.92903 0.03868 0.29032 1.00000
O39 O 0.67354 0.26114 0.06881 1.00000
