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BaNaNi

Alexandria ALEX

Alex-ID: agm005659042 · 空间群: R-3m (#166)

基础信息

化学式
BaNaNi
Alex-ID
agm005659042
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
215.99
ų
晶胞参数 a
4.2188
Å
晶胞参数 b
4.2147
Å
晶胞参数 c
14.2274
Å
α 角
89.98
°
β 角
81.57
°
γ 角
60.03
°

组成

元素组成(原子分数)
组成信息
化学式
BaNaNi
Ba
2.00 · 33.3%
Na
2.00 · 33.3%
Ni
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0201
eV/atom
形成能
-0.0070
eV/atom
校正后总能量
-18.0932
eV
原始总能量
-18.0932
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
5.2985
总磁矩
0.1395
μB

其他信息

原型 ID

ABC_317_spg166

分解产物

BaNa Na Ba2Ni3

计算时间

2023-06-19 11:00:08.750303

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: agm005659042).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005659042
data_agm005659042
_cell_length_a     4.21875
_cell_length_b     4.21470
_cell_length_c     14.22741
_cell_angle_alpha  89.98205
_cell_angle_beta   81.56775
_cell_angle_gamma  60.02986
_cell_volume       215.99223
_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 0.06749 0.23708 0.43951 1.00000
  Ba2 Ba 0.26435 0.13901 0.14184 1.00000
  Na1 Na 0.56599 0.98713 0.68978 1.00000
  Na2 Na 0.76375 0.38898 0.89231 1.00000
  Ni1 Ni 0.83286 0.85455 0.29029 1.00000
  Ni2 Ni 0.49900 0.52157 0.29096 1.00000
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