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Tl12Pd4Cl

Alexandria ALEX

Alex-ID: agm099462437 · 空间群: P1 (#1)

基础信息

化学式
Tl12Pd4Cl
Alex-ID
agm099462437
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
451.86
ų
晶胞参数 a
5.6513
Å
晶胞参数 b
10.1145
Å
晶胞参数 c
8.1444
Å
α 角
94.62
°
β 角
91.93
°
γ 角
102.80
°

组成

元素组成(原子分数)
组成信息
化学式
Tl12Pd4Cl
Tl
12.00 · 70.6%
Pd
4.00 · 23.5%
Cl
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.0775
eV/atom
形成能
-0.1725
eV/atom
校正后总能量
-53.3535
eV
原始总能量
-53.3535
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
6.2130
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_933_spg1

分解产物

TlPd Tl TlCl

计算时间

2025-04-14 18:04:24

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: agm099462437).

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 agm099462437
data_agm099462437
_cell_length_a     5.65135
_cell_length_b     10.11447
_cell_length_c     8.14441
_cell_angle_alpha  94.62054
_cell_angle_beta   91.93208
_cell_angle_gamma  102.79563
_cell_volume       451.86385
_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
  Tl1 Tl 0.56703 0.31620 0.07048 1.00000
  Tl2 Tl 0.45135 0.54669 0.78808 1.00000
  Tl3 Tl 0.46452 0.09296 0.62323 1.00000
  Tl4 Tl 0.57606 0.77239 0.50606 1.00000
  Tl5 Tl 0.28654 0.95285 0.24014 1.00000
  Tl6 Tl 0.21706 0.55764 0.18523 1.00000
  Tl7 Tl 0.69973 0.95923 0.94466 1.00000
  Tl8 Tl 0.90139 0.47351 0.51411 1.00000
  Tl9 Tl 0.89180 0.14287 0.32275 1.00000
  Tl10 Tl 0.76832 0.70454 0.13172 1.00000
  Tl11 Tl 0.00968 0.25530 0.81824 1.00000
  Tl12 Tl 0.11247 0.78808 0.79082 1.00000
  Pd1 Pd 0.24425 0.06403 0.94207 1.00000
  Pd2 Pd 0.93183 0.51522 0.87465 1.00000
  Pd3 Pd 0.94807 0.00190 0.61759 1.00000
  Pd4 Pd 0.06534 0.75211 0.43635 1.00000
  Cl1 Cl 0.36458 0.35446 0.44383 1.00000
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