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CsRb2NdCl6

Alexandria ALEX

Alex-ID: agm004962016 · 空间群: R3 (#146)

基础信息

化学式
CsRb2NdCl6
Alex-ID
agm004962016
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
407.77
ų
晶胞参数 a
8.1642
Å
晶胞参数 b
8.1640
Å
晶胞参数 c
8.4928
Å
α 角
61.27
°
β 角
61.27
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsRb2NdCl6
Cs
1.00 · 10.0%
Rb
2.00 · 20.0%
Nd
1.00 · 10.0%
Cl
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0159
eV/atom
形成能
-2.4798
eV/atom
校正后总能量
-39.8852
eV
原始总能量
-39.8852
eV

电子结构

间接带隙
5.1704
eV
直接带隙
5.2330
eV
费米能级态密度
0.0000
总磁矩
0.0005
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Cs2RbNdCl6 Rb2NdCl5 RbCl

计算时间

2022-07-22 07:47:28.225715

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: agm004962016).

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 agm004962016
data_agm004962016
_cell_length_a     8.16419
_cell_length_b     8.16395
_cell_length_c     8.49278
_cell_angle_alpha  61.27241
_cell_angle_beta   61.26965
_cell_angle_gamma  59.99671
_cell_volume       407.77296
_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
  Cs1 Cs 0.81039 0.81041 0.56873 1.00000
  Rb1 Rb 0.53083 0.53082 0.40752 1.00000
  Rb2 Rb 0.02015 0.02018 0.93953 1.00000
  Nd1 Nd 0.32150 0.32149 0.03551 1.00000
  Cl1 Cl 0.56147 0.21707 0.23600 1.00000
  Cl2 Cl 0.21715 0.98543 0.23593 1.00000
  Cl3 Cl 0.98545 0.56147 0.23601 1.00000
  Cl4 Cl 0.40862 0.66489 0.78533 1.00000
  Cl5 Cl 0.66492 0.14116 0.78530 1.00000
  Cl6 Cl 0.14112 0.40867 0.78535 1.00000
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