Ba3Zn6Ag5

Alexandria ALEX

Alex-ID: agm005707452 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

Ba3Zn6Ag5

Alex-ID

agm005707452

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

663.13

Å³

晶胞参数 a

4.7232

晶胞参数 b

10.1050

晶胞参数 c

13.8940

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba3Zn6Ag5

6.00 · 21.4%

12.00 · 42.9%

10.00 · 35.7%

能量与稳定性

凸包上方能量

0.0557

eV/atom

形成能

-0.1737

eV/atom

校正后总能量

-60.2512

原始总能量

-60.2512

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.1917

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C6_16_spg59

分解产物

BaZn3Ag2 BaZn5 BaAg2

计算时间

2023-06-30 15:19:37.518565

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: agm005707452).

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 agm005707452
data_agm005707452
_cell_length_a     4.72316
_cell_length_b     10.10503
_cell_length_c     13.89398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       663.12811
_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 1.00000 0.25324 0.69316 1.00000
  Ba2 Ba 0.50000 0.74676 0.19316 1.00000
  Ba3 Ba 0.50000 0.74676 0.80684 1.00000
  Ba4 Ba 0.00000 0.24715 0.00000 1.00000
  Ba5 Ba 0.50000 0.75285 0.50000 1.00000
  Ba6 Ba 0.00000 0.25324 0.30684 1.00000
  Zn1 Zn 0.00000 0.97178 0.86381 1.00000
  Zn2 Zn 0.50000 0.02822 0.63619 1.00000
  Zn3 Zn 0.50000 0.40088 0.82994 1.00000
  Zn4 Zn 0.50000 0.53448 0.00000 1.00000
  Zn5 Zn 0.00000 0.46552 0.50000 1.00000
  Zn6 Zn 1.00000 0.59912 0.67006 1.00000
  Zn7 Zn 0.00000 0.59912 0.32994 1.00000
  Zn8 Zn 0.50000 0.96119 0.00000 1.00000
  Zn9 Zn 1.00000 0.97178 0.13619 1.00000
  Zn10 Zn 0.50000 0.40088 0.17006 1.00000
  Zn11 Zn 0.00000 0.03881 0.50000 1.00000
  Zn12 Zn 0.50000 0.02822 0.36381 1.00000
  Ag1 Ag 1.00000 0.53160 0.88248 1.00000
  Ag2 Ag 1.00000 0.89018 0.66464 1.00000
  Ag3 Ag 0.00000 0.77461 0.00000 1.00000
  Ag4 Ag 0.50000 0.46840 0.61752 1.00000
  Ag5 Ag 0.50000 0.22539 0.50000 1.00000
  Ag6 Ag 0.00000 0.53160 0.11752 1.00000
  Ag7 Ag 0.50000 0.46840 0.38248 1.00000
  Ag8 Ag 0.00000 0.89018 0.33536 1.00000
  Ag9 Ag 0.50000 0.10982 0.83536 1.00000
  Ag10 Ag 0.50000 0.10982 0.16464 1.00000

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