Ba6I5N2

Alexandria ALEX

Alex-ID: agm005658184 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Ba6I5N2

Alex-ID

agm005658184

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

1,066.57

Å³

晶胞参数 a

4.4505

晶胞参数 b

14.1051

晶胞参数 c

16.9905

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

Ba6I5N2

12.00 · 46.2%

10.00 · 38.5%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.0367

eV/atom

形成能

-1.3206

eV/atom

校正后总能量

-104.7191

原始总能量

-104.7191

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.0086

总磁矩

0.0056

μB

其他信息

原型 ID

A2B5C6_72_spg55

分解产物

Ba3N Ba3I3N

计算时间

2023-06-20 09:36:53.988185

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: agm005658184).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005658184
data_agm005658184
_cell_length_a     4.45047
_cell_length_b     14.10508
_cell_length_c     16.99054
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1066.56730
_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 0.00000 0.17265 0.39176 1.00000
  Ba2 Ba 0.00000 0.82735 0.60824 1.00000
  Ba3 Ba 0.00000 0.67265 0.10824 1.00000
  Ba4 Ba 0.00000 0.32735 0.89176 1.00000
  Ba5 Ba 0.50000 0.30730 0.21088 1.00000
  Ba6 Ba 0.50000 0.69270 0.78912 1.00000
  Ba7 Ba 0.50000 0.80730 0.28912 1.00000
  Ba8 Ba 0.50000 0.19270 0.71088 1.00000
  Ba9 Ba 0.00000 0.45397 0.37639 1.00000
  Ba10 Ba 0.00000 0.54603 0.62361 1.00000
  Ba11 Ba 0.00000 0.95397 0.12361 1.00000
  Ba12 Ba 0.00000 0.04603 0.87639 1.00000
  I1 I 0.50000 0.33230 0.51579 1.00000
  I2 I 0.50000 0.66770 0.48421 1.00000
  I3 I 0.50000 0.83230 0.98421 1.00000
  I4 I 0.50000 0.16770 0.01579 1.00000
  I5 I 0.50000 0.56048 0.24273 1.00000
  I6 I 0.50000 0.43952 0.75727 1.00000
  I7 I 0.50000 0.06048 0.25727 1.00000
  I8 I 0.50000 0.93952 0.74273 1.00000
  I9 I 0.50000 0.50000 0.00000 1.00000
  I10 I 0.50000 0.00000 0.50000 1.00000
  N1 N 0.00000 0.30983 0.29640 1.00000
  N2 N 0.00000 0.69017 0.70360 1.00000
  N3 N 0.00000 0.80983 0.20360 1.00000
  N4 N 0.00000 0.19017 0.79640 1.00000

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