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NdIn5Cl8

Alexandria ALEX

Alex-ID: agm006092829 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式
NdIn5Cl8
Alex-ID
agm006092829
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
424.70
ų
晶胞参数 a
8.2096
Å
晶胞参数 b
8.2096
Å
晶胞参数 c
8.2096
Å
α 角
111.29
°
β 角
111.29
°
γ 角
105.90
°

组成

元素组成（原子分数）
组成信息
化学式
NdIn5Cl8
Nd
1.00 · 7.1%
In
5.00 · 35.7%
Cl
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0224
eV/atom
形成能
-1.5556
eV/atom
校正后总能量
-50.4293
eV
原始总能量
-50.4293
eV

电子结构

间接带隙
2.8634
eV
直接带隙
2.8733
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_5_spg82

分解产物

NdIn2Cl5 InCl

计算时间

2023-08-11 03:56:26.472937

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: agm006092829).

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 agm006092829
data_agm006092829
_cell_length_a     8.20960
_cell_length_b     8.20960
_cell_length_c     8.20960
_cell_angle_alpha  111.28575
_cell_angle_beta   111.28574
_cell_angle_gamma  105.90012
_cell_volume       424.70423
_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
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  In1 In 0.85048 0.21935 0.82564 1.00000
  In2 In 0.78065 0.60629 0.63113 1.00000
  In3 In 0.39371 0.02484 0.17436 1.00000
  In4 In 0.50000 0.50000 0.00000 1.00000
  In5 In 0.97516 0.14952 0.36887 1.00000
  Cl1 Cl 0.04738 0.76358 0.14258 1.00000
  Cl2 Cl 0.23642 0.37901 0.28380 1.00000
  Cl3 Cl 0.55168 0.81848 0.38689 1.00000
  Cl4 Cl 0.18152 0.56841 0.73320 1.00000
  Cl5 Cl 0.83521 0.44832 0.26680 1.00000
  Cl6 Cl 0.09520 0.95262 0.71620 1.00000
  Cl7 Cl 0.62099 0.90480 0.85742 1.00000
  Cl8 Cl 0.43159 0.16479 0.61311 1.00000
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