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Y3C2Cl

Alexandria ALEX

Alex-ID: agm005803200 · 空间群: C2/m (#12)

基础信息

化学式
Y3C2Cl
Alex-ID
agm005803200
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
222.76
ų
晶胞参数 a
3.6688
Å
晶胞参数 b
6.5868
Å
晶胞参数 c
10.6527
Å
α 角
65.37
°
β 角
90.00
°
γ 角
106.17
°

组成

元素组成(原子分数)
组成信息
化学式
Y3C2Cl
Y
6.00 · 50.0%
C
4.00 · 33.3%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0318
eV/atom
形成能
-0.9111
eV/atom
校正后总能量
-89.1152
eV
原始总能量
-89.1152
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0723
eV
费米能级态密度
1.4389
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_793_spg2

分解产物

Y2CCl Y4C5 Y2C

计算时间

2023-08-07 08:38:39.012973

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: agm005803200).

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 agm005803200
data_agm005803200
_cell_length_a     3.66884
_cell_length_b     6.58681
_cell_length_c     10.65271
_cell_angle_alpha  65.37332
_cell_angle_beta   90.00000
_cell_angle_gamma  106.17065
_cell_volume       222.76450
_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
  Y1 Y 0.66418 0.32837 0.93090 1.00000
  Y2 Y 0.97485 0.94970 0.77422 1.00000
  Y3 Y 0.64048 0.28096 0.40366 1.00000
  Y4 Y 0.02515 0.05030 0.22578 1.00000
  Y5 Y 0.33582 0.67163 0.06910 1.00000
  Y6 Y 0.35952 0.71904 0.59634 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.66549 0.33097 0.16768 1.00000
  C4 C 0.33451 0.66903 0.83232 1.00000
  Cl1 Cl 0.32871 0.65742 0.34344 1.00000
  Cl2 Cl 0.67129 0.34258 0.65656 1.00000
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