Sm5(C2Cl)3

Alexandria ALEX

Alex-ID: agm017142676 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sm5(C2Cl)3

Alex-ID

agm017142676

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

551.07

Å³

晶胞参数 a

11.3218

晶胞参数 b

11.3218

晶胞参数 c

15.6995

α 角

56.54

β 角

56.54

γ 角

19.29

组成

元素组成（原子分数）

组成信息

化学式

Sm5(C2Cl)3

10.00 · 35.7%

12.00 · 42.9%

6.00 · 21.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.0079

eV/atom

校正后总能量

-193.6666

原始总能量

-193.6666

电子结构

间接带隙

0.0000

直接带隙

0.0184

费米能级态密度

10.2635

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C6_7_spg12

分解产物

Sm5(C2Cl)3

计算时间

2024-08-26 19:05:14.009154

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: agm017142676).

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 agm017142676
data_agm017142676
_cell_length_a     11.32177
_cell_length_b     11.32177
_cell_length_c     15.69947
_cell_angle_alpha  56.53737
_cell_angle_beta   56.53737
_cell_angle_gamma  19.28918
_cell_volume       551.06978
_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
  Sm1 Sm 0.17443 0.17443 0.61740 1.00000
  Sm2 Sm 0.82557 0.82557 0.38260 1.00000
  Sm3 Sm 0.83423 0.83423 0.60631 1.00000
  Sm4 Sm 0.16577 0.16577 0.39369 1.00000
  Sm5 Sm 0.49446 0.49446 0.89658 1.00000
  Sm6 Sm 0.50554 0.50554 0.10342 1.00000
  Sm7 Sm 0.16264 0.16264 0.85974 1.00000
  Sm8 Sm 0.83736 0.83736 0.14026 1.00000
  Sm9 Sm 0.49618 0.49618 0.61122 1.00000
  Sm10 Sm 0.50382 0.50382 0.38878 1.00000
  C1 C 0.03633 0.03633 0.47302 1.00000
  C2 C 0.96367 0.96367 0.52698 1.00000
  C3 C 0.69712 0.69712 0.72206 1.00000
  C4 C 0.30288 0.30288 0.27794 1.00000
  C5 C 0.03673 0.03673 0.97239 1.00000
  C6 C 0.96327 0.96327 0.02761 1.00000
  C7 C 0.62606 0.62606 0.77096 1.00000
  C8 C 0.37394 0.37394 0.22904 1.00000
  C9 C 0.62486 0.62486 0.53727 1.00000
  C10 C 0.37514 0.37514 0.46273 1.00000
  C11 C 0.30350 0.30350 0.51628 1.00000
  C12 C 0.69650 0.69650 0.48372 1.00000
  Cl1 Cl 0.32790 0.32790 0.74933 1.00000
  Cl2 Cl 0.67210 0.67210 0.25067 1.00000
  Cl3 Cl 0.66619 0.66619 0.98838 1.00000
  Cl4 Cl 0.33381 0.33381 0.01162 1.00000
  Cl5 Cl 0.97533 0.97533 0.76919 1.00000
  Cl6 Cl 0.02467 0.02467 0.23081 1.00000

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