Ba6Te5I

Alexandria ALEX

Alex-ID: agm034404352 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba6Te5I

Alex-ID

agm034404352

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

530.24

Å³

晶胞参数 a

11.1723

晶胞参数 b

11.1723

晶胞参数 c

10.0070

α 角

77.10

β 角

77.10

γ 角

25.86

组成

元素组成（原子分数）

组成信息

化学式

Ba6Te5I

6.00 · 50.0%

5.00 · 41.7%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.0052

eV/atom

形成能

-1.7325

eV/atom

校正后总能量

-49.5853

原始总能量

-49.5852

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.9084

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Ba6Te5I

计算时间

2024-10-16 02:19:25.724986

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: agm034404352).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm034404352
data_agm034404352
_cell_length_a     11.17232
_cell_length_b     11.17232
_cell_length_c     10.00696
_cell_angle_alpha  77.10213
_cell_angle_beta   77.10213
_cell_angle_gamma  25.85512
_cell_volume       530.24048
_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 0.67274 0.67274 0.91292 1.00000
  Ba2 Ba 0.33255 0.33255 0.58291 1.00000
  Ba3 Ba 0.32726 0.32726 0.08708 1.00000
  Ba4 Ba 0.99921 0.99921 0.26446 1.00000
  Ba5 Ba 0.00079 0.00079 0.73554 1.00000
  Ba6 Ba 0.66745 0.66745 0.41709 1.00000
  Te1 Te 0.16543 0.16543 0.66965 1.00000
  Te2 Te 0.83457 0.83457 0.33035 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Te4 Te 0.16357 0.16357 0.16596 1.00000
  Te5 Te 0.83643 0.83643 0.83404 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000

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