Ba2In2Se5
Alexandria ALEXAlex-ID: agm005255058 · 空间群: Pbca (#61)
基础信息
化学式
Ba2In2Se5
Alex-ID
agm005255058
元素数
3
位点数
72
空间群
Pbca (#61)
晶系
orthorhombic
体积
2,337.56
ų
晶胞参数 a
12.5199
Å
晶胞参数 b
13.4328
Å
晶胞参数 c
13.8995
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
Ba2In2Se5
Ba
16.00 · 22.2%
In
16.00 · 22.2%
Se
40.00 · 55.6%
能量与稳定性
凸包上方能量
0.0043
eV/atom
形成能
-1.2524
eV/atom
校正后总能量
-304.8765
eV
原始总能量
-304.8765
eV
电子结构
间接带隙
1.3919
eV
直接带隙
1.3919
eV
费米能级态密度
-0.0005
总磁矩
0.0000
μB
其他信息
原型 ID
A2B2C5_80_spg61
分解产物
Ba(InSe2)2 BaSe
计算时间
2023-04-19 20:01:18.608347
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: agm005255058).
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 agm005255058
data_agm005255058
_cell_length_a 12.51987
_cell_length_b 13.43275
_cell_length_c 13.89945
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2337.55811
_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 0.24843 0.74704 0.81139 1.00000
Ba2 Ba 0.49924 0.02648 0.30556 1.00000
Ba3 Ba 0.75157 0.25296 0.18861 1.00000
Ba4 Ba 0.49924 0.52648 0.19444 1.00000
Ba5 Ba 0.99924 0.47352 0.30556 1.00000
Ba6 Ba 0.00076 0.02648 0.80556 1.00000
Ba7 Ba 0.25157 0.24704 0.18861 1.00000
Ba8 Ba 0.24843 0.24704 0.68861 1.00000
Ba9 Ba 0.74843 0.25296 0.68861 1.00000
Ba10 Ba 0.74843 0.75296 0.81139 1.00000
Ba11 Ba 0.50076 0.97352 0.69444 1.00000
Ba12 Ba 0.00076 0.52648 0.69444 1.00000
Ba13 Ba 0.99924 0.97352 0.19444 1.00000
Ba14 Ba 0.75157 0.75296 0.31139 1.00000
Ba15 Ba 0.25157 0.74704 0.31139 1.00000
Ba16 Ba 0.50076 0.47352 0.80556 1.00000
In1 In 0.55891 0.80071 0.05186 1.00000
In2 In 0.44109 0.19929 0.94814 1.00000
In3 In 0.22586 0.96631 0.52975 1.00000
In4 In 0.22586 0.46631 0.97025 1.00000
In5 In 0.05891 0.69929 0.05186 1.00000
In6 In 0.27414 0.46631 0.47025 1.00000
In7 In 0.94109 0.80071 0.55186 1.00000
In8 In 0.72586 0.53369 0.52975 1.00000
In9 In 0.55891 0.30071 0.44814 1.00000
In10 In 0.77414 0.03369 0.47025 1.00000
In11 In 0.05891 0.19929 0.44814 1.00000
In12 In 0.44109 0.69929 0.55186 1.00000
In13 In 0.77414 0.53369 0.02975 1.00000
In14 In 0.94109 0.30071 0.94814 1.00000
In15 In 0.72586 0.03369 0.97025 1.00000
In16 In 0.27414 0.96631 0.02975 1.00000
Se1 Se 0.49538 0.22152 0.77157 1.00000
Se2 Se 0.06971 0.38921 0.07095 1.00000
Se3 Se 0.40895 0.38014 0.02412 1.00000
Se4 Se 0.93029 0.11079 0.57095 1.00000
Se5 Se 0.50462 0.27848 0.27157 1.00000
Se6 Se 0.23914 0.98958 0.71400 1.00000
Se7 Se 0.73856 0.85423 0.54045 1.00000
Se8 Se 0.06971 0.88921 0.42905 1.00000
Se9 Se 0.49538 0.72152 0.72843 1.00000
Se10 Se 0.99538 0.77848 0.72843 1.00000
Se11 Se 0.09105 0.38014 0.52412 1.00000
Se12 Se 0.40895 0.88014 0.47588 1.00000
Se13 Se 0.93029 0.61079 0.92905 1.00000
Se14 Se 0.09105 0.88014 0.97588 1.00000
Se15 Se 0.56971 0.11079 0.07095 1.00000
Se16 Se 0.73856 0.35423 0.95955 1.00000
Se17 Se 0.23856 0.14577 0.95955 1.00000
Se18 Se 0.43029 0.88921 0.92905 1.00000
Se19 Se 0.23856 0.64577 0.54045 1.00000
Se20 Se 0.76086 0.51042 0.21400 1.00000
Se21 Se 0.73914 0.51042 0.71400 1.00000
Se22 Se 0.76144 0.85423 0.04045 1.00000
Se23 Se 0.26086 0.48958 0.28600 1.00000
Se24 Se 0.26144 0.64577 0.04045 1.00000
Se25 Se 0.00462 0.72152 0.22843 1.00000
Se26 Se 0.26144 0.14577 0.45955 1.00000
Se27 Se 0.90895 0.11986 0.02412 1.00000
Se28 Se 0.50462 0.77848 0.22843 1.00000
Se29 Se 0.43029 0.38921 0.57095 1.00000
Se30 Se 0.59105 0.11986 0.52412 1.00000
Se31 Se 0.76086 0.01042 0.28600 1.00000
Se32 Se 0.76144 0.35423 0.45955 1.00000
Se33 Se 0.23914 0.48958 0.78600 1.00000
Se34 Se 0.59105 0.61986 0.97588 1.00000
Se35 Se 0.99538 0.27848 0.77157 1.00000
Se36 Se 0.00462 0.22152 0.27157 1.00000
Se37 Se 0.73914 0.01042 0.78600 1.00000
Se38 Se 0.56971 0.61079 0.42905 1.00000
Se39 Se 0.90895 0.61986 0.47588 1.00000
Se40 Se 0.26086 0.98958 0.21400 1.00000
