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La7PdCl12

Alexandria ALEX

Alex-ID: agm005779243 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
La7PdCl12
Alex-ID
agm005779243
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
640.57
ų
晶胞参数 a
9.1869
Å
晶胞参数 b
9.4811
Å
晶胞参数 c
9.4811
Å
α 角
110.09
°
β 角
108.84
°
γ 角
108.84
°

组成

元素组成（原子分数）
组成信息
化学式
La7PdCl12
La
7.00 · 35.0%
Pd
1.00 · 5.0%
Cl
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0418
eV/atom
形成能
-2.3305
eV/atom
校正后总能量
-101.3412
eV
原始总能量
-101.3412
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
9.7192
总磁矩
3.7069
μB

其他信息

原型 ID

AB7C12_30_spg148

分解产物

La2Cl5 La7Pd3 LaPd

计算时间

2023-07-15 19:13:52.498930

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: agm005779243).

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 agm005779243
data_agm005779243
_cell_length_a     9.18695
_cell_length_b     9.48105
_cell_length_c     9.48105
_cell_angle_alpha  110.09105
_cell_angle_beta   108.84403
_cell_angle_gamma  108.84404
_cell_volume       640.56894
_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
  La1 La 0.15271 0.79418 0.09632 1.00000
  La2 La 0.94361 0.09632 0.30214 1.00000
  La3 La 0.64147 0.69786 0.79418 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  La5 La 0.35853 0.30214 0.20582 1.00000
  La6 La 0.05639 0.90368 0.69786 1.00000
  La7 La 0.84729 0.20582 0.90368 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.20391 0.50470 0.11954 1.00000
  Cl2 Cl 0.91563 0.11954 0.61484 1.00000
  Cl3 Cl 0.61359 0.77507 0.10276 1.00000
  Cl4 Cl 0.48917 0.10276 0.32769 1.00000
  Cl5 Cl 0.30079 0.38516 0.50470 1.00000
  Cl6 Cl 0.16148 0.67231 0.77507 1.00000
  Cl7 Cl 0.83852 0.32769 0.22493 1.00000
  Cl8 Cl 0.69921 0.61484 0.49530 1.00000
  Cl9 Cl 0.51083 0.89724 0.67231 1.00000
  Cl10 Cl 0.38641 0.22493 0.89724 1.00000
  Cl11 Cl 0.08437 0.88046 0.38516 1.00000
  Cl12 Cl 0.79609 0.49530 0.88046 1.00000
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