Ba4Na(NiAs)10

Alexandria ALEX

Alex-ID: agm021004539 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Ba4Na(NiAs)10

Alex-ID

agm021004539

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

501.91

Å³

晶胞参数 a

8.7707

晶胞参数 b

8.7707

晶胞参数 c

8.7707

α 角

115.97

β 角

115.97

γ 角

97.13

组成

元素组成（原子分数）

组成信息

化学式

Ba4Na(NiAs)10

4.00 · 16.0%

1.00 · 4.0%

10.00 · 40.0%

能量与稳定性

凸包上方能量

0.0016

eV/atom

形成能

-0.5994

eV/atom

校正后总能量

-128.3284

原始总能量

-128.3284

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.0515

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C10D10_1_spg87

分解产物

Ba(NiAs)2 Ba3As4 NaAs BaNi9As5

计算时间

2024-12-31 13:02:33

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: agm021004539).

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 agm021004539
data_agm021004539
_cell_length_a     8.77070
_cell_length_b     8.77070
_cell_length_c     8.77070
_cell_angle_alpha  115.97243
_cell_angle_beta   115.97243
_cell_angle_gamma  97.13010
_cell_volume       501.90731
_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 0.81048 0.39040 0.20088 1.00000
  Ba2 Ba 0.60960 0.81048 0.42007 1.00000
  Ba3 Ba 0.39040 0.18952 0.57993 1.00000
  Ba4 Ba 0.18952 0.60960 0.79912 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.16333 0.43699 0.10360 1.00000
  Ni2 Ni 0.94027 0.83667 0.27365 1.00000
  Ni3 Ni 0.75000 0.25000 0.50000 1.00000
  Ni4 Ni 0.56301 0.66661 0.72635 1.00000
  Ni5 Ni 0.33339 0.05973 0.89640 1.00000
  Ni6 Ni 0.05973 0.16333 0.72635 1.00000
  Ni7 Ni 0.83667 0.56301 0.89640 1.00000
  Ni8 Ni 0.66661 0.94027 0.10360 1.00000
  Ni9 Ni 0.43699 0.33339 0.27365 1.00000
  Ni10 Ni 0.25000 0.75000 0.50000 1.00000
  As1 As 0.85790 0.27064 0.80936 1.00000
  As2 As 0.63487 0.63487 1.00000 1.00000
  As3 As 0.46128 0.04854 0.19064 1.00000
  As4 As 0.27064 0.46128 0.41274 1.00000
  As5 As 0.04854 0.85790 0.58726 1.00000
  As6 As 0.36513 0.36513 0.00000 1.00000
  As7 As 0.14210 0.72936 0.19064 1.00000
  As8 As 0.95146 0.14210 0.41274 1.00000
  As9 As 0.72936 0.53872 0.58726 1.00000
  As10 As 0.53872 0.95146 0.80936 1.00000

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