Tl2Pd(CN)4

Alexandria ALEX

Alex-ID: agm005222762 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Tl2Pd(CN)4

Alex-ID

agm005222762

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

464.02

Å³

晶胞参数 a

7.5883

晶胞参数 b

6.5457

晶胞参数 c

10.0641

α 角

68.16

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

Tl2Pd(CN)4

4.00 · 18.2%

2.00 · 9.1%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.1884

eV/atom

形成能

0.1156

eV/atom

校正后总能量

-154.7194

原始总能量

-154.7194

电子结构

间接带隙

2.8429

直接带隙

3.1447

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D4_5_spg14

分解产物

Tl2Pd3 TlN2 N2 C

计算时间

2023-05-08 21:16:01.486494

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: agm005222762).

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 agm005222762
data_agm005222762
_cell_length_a     7.58832
_cell_length_b     6.54567
_cell_length_c     10.06413
_cell_angle_alpha  68.16216
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       464.01978
_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 0.64068 0.30195 0.41965 1.00000
  Tl2 Tl 0.85932 0.30195 0.91965 1.00000
  Tl3 Tl 0.35932 0.69805 0.58035 1.00000
  Tl4 Tl 0.14068 0.69805 0.08035 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  C1 C 0.16166 0.26049 0.44011 1.00000
  C2 C 0.33834 0.26049 0.94011 1.00000
  C3 C 0.83834 0.73951 0.55989 1.00000
  C4 C 0.66166 0.73951 0.05989 1.00000
  C5 C 0.00200 0.99258 0.70025 1.00000
  C6 C 0.49800 0.99258 0.20025 1.00000
  C7 C 0.99800 0.00742 0.29975 1.00000
  C8 C 0.50200 0.00742 0.79975 1.00000
  N1 N 0.25946 0.41065 0.40472 1.00000
  N2 N 0.24054 0.41065 0.90472 1.00000
  N3 N 0.74054 0.58935 0.59528 1.00000
  N4 N 0.75946 0.58935 0.09528 1.00000
  N5 N 0.00352 0.98891 0.81776 1.00000
  N6 N 0.49648 0.98891 0.31776 1.00000
  N7 N 0.99648 0.01109 0.18224 1.00000
  N8 N 0.50352 0.01109 0.68224 1.00000

获取直接链接