导航

HEAS Data Platform · 材料科学计算数据库

CsDyFeCl6

Alexandria ALEX

Alex-ID: agm005100428 · 空间群: P312 (#149)

基础信息

化学式
CsDyFeCl6
Alex-ID
agm005100428
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
308.15
ų
晶胞参数 a
6.7470
Å
晶胞参数 b
6.7493
Å
晶胞参数 c
7.8149
Å
α 角
90.10
°
β 角
90.05
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
CsDyFeCl6
Cs
1.00 · 11.1%
Dy
1.00 · 11.1%
Fe
1.00 · 11.1%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0432
eV/atom
形成能
-2.1069
eV/atom
校正后总能量
-40.4082
eV
原始总能量
-40.4082
eV

电子结构

间接带隙
0.0007
eV
直接带隙
0.0019
eV
费米能级态密度
6.6420
总磁矩
4.0000
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

CsFeCl4 CsDy2Cl7 Fe FeCl2

计算时间

2022-08-12 15:37:50.832174

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: agm005100428).

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 agm005100428
data_agm005100428
_cell_length_a     6.74702
_cell_length_b     6.74927
_cell_length_c     7.81494
_cell_angle_alpha  90.09939
_cell_angle_beta   90.04956
_cell_angle_gamma  59.98611
_cell_volume       308.15072
_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 0.99966 0.00017 0.99999 1.00000
  Dy1 Dy 0.33246 0.33377 0.49999 1.00000
  Fe1 Fe 0.66573 0.66712 0.49999 1.00000
  Cl1 Cl 0.98343 0.38853 0.30934 1.00000
  Cl2 Cl 0.38594 0.98353 0.68887 1.00000
  Cl3 Cl 0.63160 0.38507 0.68818 1.00000
  Cl4 Cl 0.98342 0.62803 0.69065 1.00000
  Cl5 Cl 0.38595 0.63052 0.31110 1.00000
  Cl6 Cl 0.63159 0.98331 0.31180 1.00000
获取直接链接