Ba6Tl3Au

Alexandria ALEX

Alex-ID: agm003580481 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ba6Tl3Au

Alex-ID

agm003580481

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

953.74

Å³

晶胞参数 a

8.5336

晶胞参数 b

9.5045

晶胞参数 c

11.8858

α 角

90.00

β 角

81.62

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba6Tl3Au

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0867

eV/atom

形成能

-0.3257

eV/atom

校正后总能量

-50.3394

原始总能量

-50.3394

电子结构

间接带隙

0.0000

直接带隙

0.0169

费米能级态密度

23.3249

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_291_spg14

分解产物

Ba2Tl Ba2Au BaTl

计算时间

2022-03-27 23:50:25.753818

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: agm003580481).

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 agm003580481
data_agm003580481
_cell_length_a     8.53357
_cell_length_b     9.50454
_cell_length_c     11.88577
_cell_angle_alpha  90.00000
_cell_angle_beta   81.62339
_cell_angle_gamma  90.00000
_cell_volume       953.74179
_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 0.67696 0.16211 0.93736 1.00000
  Ba2 Ba 0.64776 0.19111 0.57340 1.00000
  Ba3 Ba 0.67337 0.44449 0.24617 1.00000
  Ba4 Ba 0.32663 0.55551 0.75383 1.00000
  Ba5 Ba 0.35224 0.80889 0.42660 1.00000
  Ba6 Ba 0.32304 0.83789 0.06264 1.00000
  Ba7 Ba 0.17696 0.33789 0.43736 1.00000
  Ba8 Ba 0.14776 0.30889 0.07340 1.00000
  Ba9 Ba 0.17337 0.05551 0.74617 1.00000
  Ba10 Ba 0.82663 0.94449 0.25383 1.00000
  Ba11 Ba 0.85224 0.69111 0.92660 1.00000
  Ba12 Ba 0.82304 0.66211 0.56264 1.00000
  Tl1 Tl 0.55519 0.88097 0.75684 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.44481 0.11903 0.24316 1.00000
  Tl4 Tl 0.05519 0.61903 0.25684 1.00000
  Tl5 Tl 0.00000 0.00000 0.50000 1.00000
  Tl6 Tl 0.94481 0.38097 0.74316 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000

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