Ba3Li3(NiN)4

Alexandria ALEX

Alex-ID: agm016567044 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Ba3Li3(NiN)4

Alex-ID

agm016567044

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

264.17

Å³

晶胞参数 a

9.8545

晶胞参数 b

9.8545

晶胞参数 c

9.8545

α 角

155.49

β 角

138.10

γ 角

49.14

组成

元素组成（原子分数）

组成信息

化学式

Ba3Li3(NiN)4

3.00 · 21.4%

4.00 · 28.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5631

eV/atom

校正后总能量

-74.3381

原始总能量

-74.3381

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.1956

总磁矩

-0.0002

μB

其他信息

原型 ID

A3B3C4D4_4_spg71

分解产物

Ba3Li3(NiN)4

计算时间

2024-11-15 06:02:41.678121

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: agm016567044).

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 agm016567044
data_agm016567044
_cell_length_a     9.85448
_cell_length_b     9.85448
_cell_length_c     9.85448
_cell_angle_alpha  155.49146
_cell_angle_beta   138.10478
_cell_angle_gamma  49.13593
_cell_volume       264.17447
_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 0.78076 0.28076 0.50000 1.00000
  Ba2 Ba 0.21924 0.71924 0.50000 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Li1 Li 0.61202 0.61202 0.00000 1.00000
  Li2 Li 0.38798 0.38798 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.63199 0.88265 0.74934 1.00000
  Ni2 Ni 0.13331 0.88265 0.25066 1.00000
  Ni3 Ni 0.36801 0.11735 0.25066 1.00000
  Ni4 Ni 0.86669 0.11735 0.74934 1.00000
  N1 N 0.88327 0.88327 0.00000 1.00000
  N2 N 0.11673 0.11673 0.00000 1.00000
  N3 N 0.38518 0.88518 0.50000 1.00000
  N4 N 0.61482 0.11482 0.50000 1.00000

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