Ca(Ni2B)4

Alexandria ALEX

Alex-ID: agm003671933 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Ca(Ni2B)4

Alex-ID

agm003671933

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

128.30

Å³

晶胞参数 a

4.4569

晶胞参数 b

5.8096

晶胞参数 c

5.8096

α 角

81.54

β 角

67.44

γ 角

67.44

组成

元素组成（原子分数）

组成信息

化学式

Ca(Ni2B)4

1.00 · 7.7%

8.00 · 61.5%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.2793

eV/atom

形成能

-0.0743

eV/atom

校正后总能量

-75.9482

原始总能量

-75.9482

电子结构

间接带隙

0.0000

直接带隙

0.0219

费米能级态密度

6.8424

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_2_spg139

分解产物

Ca2(Ni3B2)3 Ca3Ni7B2 Ca(Ni2B)6

计算时间

2022-04-20 20:41:21.198800

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: agm003671933).

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 agm003671933
data_agm003671933
_cell_length_a     4.45689
_cell_length_b     5.80963
_cell_length_c     5.80963
_cell_angle_alpha  81.53927
_cell_angle_beta   67.44455
_cell_angle_gamma  67.44455
_cell_volume       128.29540
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 1.00000 0.34123 0.65877 1.00000
  Ni2 Ni 0.00000 0.65877 0.34123 1.00000
  Ni3 Ni 0.34123 0.65877 0.65877 1.00000
  Ni4 Ni 0.65877 0.34123 0.34123 1.00000
  Ni5 Ni 0.50000 0.77343 0.22657 1.00000
  Ni6 Ni 0.50000 0.22657 0.77343 1.00000
  Ni7 Ni 0.27343 0.22657 0.22657 1.00000
  Ni8 Ni 0.72657 0.77343 0.77343 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  B2 B 0.50000 0.00000 0.50000 1.00000
  B3 B 0.00000 0.50000 0.00000 1.00000
  B4 B 0.50000 0.50000 0.00000 1.00000

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