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Ba2CaTl6Pd

Alexandria ALEX

Alex-ID: agm004932905 · 空间群: Fm-3m (#225)

基础信息

化学式
Ba2CaTl6Pd
Alex-ID
agm004932905
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
360.94
ų
晶胞参数 a
7.9919
Å
晶胞参数 b
7.9919
Å
晶胞参数 c
7.9919
Å
α 角
60.00
°
β 角
60.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2CaTl6Pd
Ba
2.00 · 20.0%
Ca
1.00 · 10.0%
Tl
6.00 · 60.0%
Pd
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2154
eV/atom
形成能
-0.1936
eV/atom
校正后总能量
-27.1738
eV
原始总能量
-27.1738
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
7.4511
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_241_spg139

分解产物

BaTl3 BaTl2 CaTlPd

计算时间

2023-01-10 10:07:12.066673

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: agm004932905).

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 agm004932905
data_agm004932905
_cell_length_a     7.99187
_cell_length_b     7.99188
_cell_length_c     7.99186
_cell_angle_alpha  60.00015
_cell_angle_beta   60.00017
_cell_angle_gamma  90.00045
_cell_volume       360.93633
_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 0.25000 0.75000 0.50000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.23861 0.76139 0.00000 1.00000
  Tl2 Tl 0.76138 0.76138 1.00000 1.00000
  Tl3 Tl 0.23862 0.23862 0.52277 1.00000
  Tl4 Tl 0.76139 0.23861 1.00000 1.00000
  Tl5 Tl 0.23862 0.23862 0.00000 1.00000
  Tl6 Tl 0.76138 0.76138 0.47723 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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