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BaYI5

Alexandria ALEX

Alex-ID: agm005259481 · 空间群: C2/c (#15)

基础信息

化学式
BaYI5
Alex-ID
agm005259481
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
551.18
ų
晶胞参数 a
11.4224
Å
晶胞参数 b
11.4224
Å
晶胞参数 c
7.8075
Å
α 角
88.99
°
β 角
88.99
°
γ 角
147.17
°

组成

元素组成(原子分数)
组成信息
化学式
BaYI5
Ba
2.00 · 14.3%
Y
2.00 · 14.3%
I
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.1020
eV/atom
形成能
-1.4744
eV/atom
校正后总能量
-52.9140
eV
原始总能量
-52.9140
eV

电子结构

间接带隙
2.1070
eV
直接带隙
2.1070
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_31_spg15

分解产物

YI3 BaI2

计算时间

2023-05-06 21:17:32.658165

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: agm005259481).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005259481
data_agm005259481
_cell_length_a     11.42243
_cell_length_b     11.42243
_cell_length_c     7.80751
_cell_angle_alpha  88.98851
_cell_angle_beta   88.98851
_cell_angle_gamma  147.17011
_cell_volume       551.18456
_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 0.67186 0.32814 0.25000 1.00000
  Ba2 Ba 0.32814 0.67186 0.75000 1.00000
  Y1 Y 0.92292 0.07708 0.25000 1.00000
  Y2 Y 0.07708 0.92292 0.75000 1.00000
  I1 I 0.27596 0.21302 0.40439 1.00000
  I2 I 0.21302 0.27596 0.90439 1.00000
  I3 I 0.19293 0.81448 0.00255 1.00000
  I4 I 0.36943 0.63057 0.25000 1.00000
  I5 I 0.18552 0.80707 0.49745 1.00000
  I6 I 0.81448 0.19293 0.50255 1.00000
  I7 I 0.63057 0.36943 0.75000 1.00000
  I8 I 0.80707 0.18552 0.99745 1.00000
  I9 I 0.78698 0.72404 0.09561 1.00000
  I10 I 0.72404 0.78698 0.59561 1.00000
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