Ba7(AgN)2

Alexandria ALEX

Alex-ID: agm003323973 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Ba7(AgN)2

Alex-ID

agm003323973

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

393.30

Å³

晶胞参数 a

7.5974

晶胞参数 b

7.4731

晶胞参数 c

7.5974

α 角

89.97

β 角

114.25

γ 角

90.03

组成

元素组成（原子分数）

组成信息

化学式

Ba7(AgN)2

7.00 · 63.6%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.1939

eV/atom

形成能

-0.1937

eV/atom

校正后总能量

-37.1978

原始总能量

-37.1978

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

7.2380

总磁矩

0.8629

μB

其他信息

原型 ID

A2B2C7_243_spg65

分解产物

Ba3N BaAg Ba2N

计算时间

2022-01-29 15:19:46.312159

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: agm003323973).

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 agm003323973
data_agm003323973
_cell_length_a     7.59740
_cell_length_b     7.47312
_cell_length_c     7.59740
_cell_angle_alpha  89.96861
_cell_angle_beta   114.24573
_cell_angle_gamma  90.03139
_cell_volume       393.30297
_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 0.99990 0.23438 0.49991 1.00000
  Ba2 Ba 0.49991 0.76562 0.99990 1.00000
  Ba3 Ba 0.00010 0.76562 0.50009 1.00000
  Ba4 Ba 0.50009 0.23438 0.00010 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Ba6 Ba 0.50010 0.77655 0.49990 1.00000
  Ba7 Ba 0.49990 0.22345 0.50010 1.00000
  Ag1 Ag 0.83259 0.50000 0.83259 1.00000
  Ag2 Ag 0.16741 0.50000 0.16741 1.00000
  N1 N 0.68549 0.99989 0.31451 1.00000
  N2 N 0.31451 0.00011 0.68549 1.00000

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