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Y6Te2C3Cl

Alexandria ALEX

Alex-ID: agm034769583 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Y6Te2C3Cl
Alex-ID
agm034769583
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
260.80
ų
晶胞参数 a
9.0709
Å
晶胞参数 b
9.0709
Å
晶胞参数 c
8.2215
Å
α 角
70.55
°
β 角
70.55
°
γ 角
24.21
°

组成

元素组成（原子分数）
组成信息
化学式
Y6Te2C3Cl
Y
6.00 · 50.0%
Te
2.00 · 16.7%
C
3.00 · 25.0%
Cl
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.0221
eV/atom
校正后总能量
-86.2523
eV
原始总能量
-86.2523
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.8561
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Y6Te2C3Cl

计算时间

2024-08-25 00:06:15.463296

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: agm034769583).

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 agm034769583
data_agm034769583
_cell_length_a     9.07087
_cell_length_b     9.07087
_cell_length_c     8.22154
_cell_angle_alpha  70.54987
_cell_angle_beta   70.54987
_cell_angle_gamma  24.20776
_cell_volume       260.80471
_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 0.31896 0.31896 0.04786 1.00000
  Y2 Y 0.65285 0.65285 0.38324 1.00000
  Y3 Y 0.68104 0.68104 0.95214 1.00000
  Y4 Y 0.98512 0.98512 0.71493 1.00000
  Y5 Y 0.01488 0.01488 0.28507 1.00000
  Y6 Y 0.34715 0.34715 0.61676 1.00000
  Te1 Te 0.83657 0.83657 0.32665 1.00000
  Te2 Te 0.16343 0.16343 0.67335 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.83458 0.83458 0.83493 1.00000
  C3 C 0.16542 0.16542 0.16507 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
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