导航

HEAS Data Platform · 材料科学计算数据库

Y6Te2C3Se

Alexandria ALEX

Alex-ID: agm043418992 · 空间群: C2/m (#12)

基础信息

化学式
Y6Te2C3Se
Alex-ID
agm043418992
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
261.65
ų
晶胞参数 a
9.0266
Å
晶胞参数 b
9.0266
Å
晶胞参数 c
8.1747
Å
α 角
71.98
°
β 角
71.98
°
γ 角
24.46
°

组成

元素组成(原子分数)
组成信息
化学式
Y6Te2C3Se
Y
6.00 · 50.0%
Te
2.00 · 16.7%
C
3.00 · 25.0%
Se
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0198
eV/atom
形成能
-0.9599
eV/atom
校正后总能量
-87.7428
eV
原始总能量
-87.7428
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1709
eV
费米能级态密度
0.7186
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Y2TeC Y2CSe

计算时间

2024-08-25 00:05:59.327733

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: agm043418992).

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 agm043418992
data_agm043418992
_cell_length_a     9.02662
_cell_length_b     9.02662
_cell_length_c     8.17471
_cell_angle_alpha  71.98455
_cell_angle_beta   71.98455
_cell_angle_gamma  24.46350
_cell_volume       261.65447
_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 0.67691 0.67691 0.45238 1.00000
  Y2 Y 0.34918 0.34918 0.11789 1.00000
  Y3 Y 0.32309 0.32309 0.54762 1.00000
  Y4 Y 0.01228 0.01228 0.77524 1.00000
  Y5 Y 0.98772 0.98772 0.22476 1.00000
  Y6 Y 0.65082 0.65082 0.88211 1.00000
  Te1 Te 0.16764 0.16764 0.16557 1.00000
  Te2 Te 0.83236 0.83236 0.83443 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.16463 0.16463 0.66453 1.00000
  C3 C 0.83537 0.83537 0.33547 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
获取直接链接