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La8P3IrCl4

Alexandria ALEX

Alex-ID: agm004735637 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
La8P3IrCl4
Alex-ID
agm004735637
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
435.36
ų
晶胞参数 a
8.5025
Å
晶胞参数 b
8.5118
Å
晶胞参数 c
8.5028
Å
α 角
119.97
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La8P3IrCl4
La
8.00 · 50.0%
P
3.00 · 18.8%
Ir
1.00 · 6.3%
Cl
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0358
eV/atom
形成能
-1.7369
eV/atom
校正后总能量
-97.3151
eV
原始总能量
-97.3151
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0189
eV
费米能级态密度
8.8572
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

La2PCl La2IrCl

计算时间

2023-02-05 02:53:28.714387

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: agm004735637).

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 agm004735637
data_agm004735637
_cell_length_a     8.50254
_cell_length_b     8.51177
_cell_length_c     8.50277
_cell_angle_alpha  119.96581
_cell_angle_beta   119.99911
_cell_angle_gamma  90.00000
_cell_volume       435.35570
_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 0.23929 0.72409 0.98481 1.00000
  La2 La 0.23934 0.72413 0.47868 1.00000
  La3 La 0.25796 0.27388 0.51592 1.00000
  La4 La 0.74552 0.72409 0.98481 1.00000
  La5 La 0.25448 0.27591 0.01519 1.00000
  La6 La 0.74204 0.72612 0.48408 1.00000
  La7 La 0.76066 0.27587 0.52132 1.00000
  La8 La 0.76071 0.27591 0.01519 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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