Cs2Dy7CCl18

Alexandria ALEX

Alex-ID: agm008931367 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Cs2Dy7CCl18

Alex-ID

agm008931367

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

837.28

Å³

晶胞参数 a

10.1828

晶胞参数 b

10.1927

晶胞参数 c

11.0107

α 角

90.01

β 角

117.50

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Cs2Dy7CCl18

2.00 · 7.1%

7.00 · 25.0%

1.00 · 3.6%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0134

eV/atom

形成能

-2.4926

eV/atom

校正后总能量

-135.5237

原始总能量

-135.5237

电子结构

间接带隙

0.0000

直接带隙

0.0048

费米能级态密度

7.4480

总磁矩

1.1931

μB

其他信息

原型 ID

AB2C7D18_0_spg148

分解产物

Dy2CCl2 CsDy2Cl7 Dy7(CCl5)2

计算时间

2025-01-20 14:42:54

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: agm008931367).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008931367
data_agm008931367
_cell_length_a     10.18281
_cell_length_b     10.19269
_cell_length_c     11.01067
_cell_angle_alpha  90.00917
_cell_angle_beta   117.50028
_cell_angle_gamma  119.99517
_cell_volume       837.27887
_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 0.44652 0.22421 0.66851 1.00000
  Cs2 Cs 0.55348 0.77579 0.33149 1.00000
  Dy1 Dy 0.04402 0.82090 0.15643 1.00000
  Dy2 Dy 0.93337 0.11229 0.15681 1.00000
  Dy3 Dy 0.06663 0.88771 0.84319 1.00000
  Dy4 Dy 0.95598 0.17910 0.84357 1.00000
  Dy5 Dy 0.00000 0.50000 0.50000 1.00000
  Dy6 Dy 0.66446 0.77737 0.84351 1.00000
  Dy7 Dy 0.33554 0.22263 0.15649 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.29521 0.42141 0.01035 1.00000
  Cl2 Cl 0.86357 0.21847 0.33630 1.00000
  Cl3 Cl 0.60488 0.94927 0.66845 1.00000
  Cl4 Cl 0.98726 0.93599 0.33157 1.00000
  Cl5 Cl 0.11661 0.64399 0.33497 1.00000
  Cl6 Cl 0.58834 0.87336 0.01056 1.00000
  Cl7 Cl 0.86344 0.28497 0.99033 1.00000
  Cl8 Cl 0.30927 0.52791 0.66446 1.00000
  Cl9 Cl 0.71958 0.65641 0.66830 1.00000
  Cl10 Cl 0.13656 0.71503 0.00967 1.00000
  Cl11 Cl 0.41166 0.12664 0.98944 1.00000
  Cl12 Cl 0.70479 0.57859 0.98965 1.00000
  Cl13 Cl 0.28042 0.34359 0.33170 1.00000
  Cl14 Cl 0.13643 0.78153 0.66370 1.00000
  Cl15 Cl 0.69073 0.47209 0.33554 1.00000
  Cl16 Cl 0.88339 0.35601 0.66503 1.00000
  Cl17 Cl 0.39512 0.05073 0.33155 1.00000
  Cl18 Cl 0.01274 0.06401 0.66843 1.00000

获取直接链接