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YTeH

Alexandria ALEX

Alex-ID: agm007358977 · 空间群: Cmcm (#63)

基础信息

化学式
YTeH
Alex-ID
agm007358977
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
141.13
ų
晶胞参数 a
9.2800
Å
晶胞参数 b
9.2800
Å
晶胞参数 c
3.9486
Å
α 角
89.73
°
β 角
89.73
°
γ 角
24.52
°

组成

元素组成(原子分数)
组成信息
化学式
YTeH
Y
2.00 · 33.3%
Te
2.00 · 33.3%
H
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1000
eV/atom
形成能
-1.1039
eV/atom
校正后总能量
-32.3126
eV
原始总能量
-32.3126
eV

电子结构

间接带隙
0.7007
eV
直接带隙
0.7459
eV
费米能级态密度
-0.0299
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_30_spg11

分解产物

YTeH

计算时间

2024-05-14 02:44:22.606362

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: agm007358977).

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 agm007358977
data_agm007358977
_cell_length_a     9.28002
_cell_length_b     9.28002
_cell_length_c     3.94857
_cell_angle_alpha  89.73490
_cell_angle_beta   89.73490
_cell_angle_gamma  24.52172
_cell_volume       141.13073
_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 0.81633 0.81633 0.24841 1.00000
  Y2 Y 0.18367 0.18367 0.75159 1.00000
  Te1 Te 0.39267 0.39267 0.74689 1.00000
  Te2 Te 0.60733 0.60733 0.25311 1.00000
  H1 H 0.24997 0.24997 0.25038 1.00000
  H2 H 0.75003 0.75003 0.74962 1.00000
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