Ce4As2Cl3

Alexandria ALEX

Alex-ID: agm005694175 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Ce4As2Cl3

Alex-ID

agm005694175

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

251.78

Å³

晶胞参数 a

4.1860

晶胞参数 b

4.1860

晶胞参数 c

16.5913

α 角

90.05

β 角

89.95

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ce4As2Cl3

4.00 · 44.4%

2.00 · 22.2%

3.00 · 33.3%

能量与稳定性

凸包上方能量

0.0085

eV/atom

形成能

-1.8565

eV/atom

校正后总能量

-53.5049

原始总能量

-53.5049

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

22.9315

总磁矩

3.7593

μB

其他信息

原型 ID

A2B3C4_352_spg164

分解产物

Ce6As5Cl Ce2AsCl2 Ce

计算时间

2023-06-30 20:56:20.774873

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: agm005694175).

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 agm005694175
data_agm005694175
_cell_length_a     4.18605
_cell_length_b     4.18605
_cell_length_c     16.59127
_cell_angle_alpha  90.05031
_cell_angle_beta   89.94968
_cell_angle_gamma  120.00072
_cell_volume       251.77659
_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
  Ce1 Ce 0.33357 0.66643 0.90105 1.00000
  Ce2 Ce 0.99929 0.00071 0.29972 1.00000
  Ce3 Ce 0.00071 0.99929 0.70028 1.00000
  Ce4 Ce 0.66643 0.33357 0.09895 1.00000
  As1 As 0.66715 0.33285 0.80017 1.00000
  As2 As 0.33285 0.66715 0.19983 1.00000
  Cl1 Cl 0.66574 0.33426 0.39770 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
  Cl3 Cl 0.33426 0.66574 0.60230 1.00000

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