导航

HEAS Data Platform · 材料科学计算数据库

Ba5NaZn2

Alexandria ALEX

Alex-ID: agm005928107 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Ba5NaZn2
Alex-ID
agm005928107
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
741.65
ų
晶胞参数 a
9.4780
Å
晶胞参数 b
9.4780
Å
晶胞参数 c
10.6337
Å
α 角
116.47
°
β 角
116.47
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba5NaZn2
Ba
10.00 · 62.5%
Na
2.00 · 12.5%
Zn
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0287
eV/atom
形成能
-0.0769
eV/atom
校正后总能量
-28.2083
eV
原始总能量
-28.2083
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
20.0513
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C5_62_spg140

分解产物

Ba2Zn BaNa

计算时间

2023-08-29 07:27:38

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: agm005928107).

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 agm005928107
data_agm005928107
_cell_length_a     9.47804
_cell_length_b     9.47804
_cell_length_c     10.63371
_cell_angle_alpha  116.46558
_cell_angle_beta   116.46557
_cell_angle_gamma  90.00001
_cell_volume       741.64984
_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 0.52438 0.70957 0.73395 1.00000
  Ba2 Ba 0.79043 0.97562 0.26605 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  Ba5 Ba 0.20957 0.02438 0.73395 1.00000
  Ba6 Ba 0.70957 0.20957 0.73395 1.00000
  Ba7 Ba 0.02438 0.52438 0.73395 1.00000
  Ba8 Ba 0.29043 0.79043 0.26605 1.00000
  Ba9 Ba 0.97562 0.47562 0.26605 1.00000
  Ba10 Ba 0.47562 0.29043 0.26605 1.00000
  Na1 Na 0.75000 0.75000 0.50000 1.00000
  Na2 Na 0.25000 0.25000 0.50000 1.00000
  Zn1 Zn 0.12958 0.37042 1.00000 1.00000
  Zn2 Zn 0.62958 0.12958 1.00000 1.00000
  Zn3 Zn 0.37042 0.87042 0.00000 1.00000
  Zn4 Zn 0.87042 0.62958 0.00000 1.00000
获取直接链接