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Ba3Tl3Hg8

Alexandria ALEX

Alex-ID: agm003376780 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ba3Tl3Hg8
Alex-ID
agm003376780
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
435.30
ų
晶胞参数 a
5.3888
Å
晶胞参数 b
9.8122
Å
晶胞参数 c
9.8122
Å
α 角
62.36
°
β 角
74.06
°
γ 角
74.06
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3Tl3Hg8
Ba
3.00 · 21.4%
Tl
3.00 · 21.4%
Hg
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3293
eV/atom
校正后总能量
-20.3650
eV
原始总能量
-20.3650
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
6.3244
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_19_spg12

分解产物

Ba2TlHg6 Ba(TlHg)2

计算时间

2023-03-24 07:12:55.590806

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: agm003376780).

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 agm003376780
data_agm003376780
_cell_length_a     5.38878
_cell_length_b     9.81224
_cell_length_c     9.81224
_cell_angle_alpha  62.35769
_cell_angle_beta   74.06213
_cell_angle_gamma  74.06213
_cell_volume       435.29768
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.79595 0.20405 0.20405 1.00000
  Ba3 Ba 0.20405 0.79595 0.79595 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.81129 0.18871 1.00000
  Tl3 Tl 0.00000 0.18871 0.81129 1.00000
  Hg1 Hg 0.64517 0.07422 0.63545 1.00000
  Hg2 Hg 0.35483 0.92578 0.36455 1.00000
  Hg3 Hg 0.64517 0.63545 0.07422 1.00000
  Hg4 Hg 0.35483 0.36455 0.92578 1.00000
  Hg5 Hg 0.83652 0.80623 0.52072 1.00000
  Hg6 Hg 0.16348 0.19377 0.47928 1.00000
  Hg7 Hg 0.83652 0.52072 0.80623 1.00000
  Hg8 Hg 0.16348 0.47928 0.19377 1.00000
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