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Y5(HC)2

Alexandria ALEX

Alex-ID: agm007240707 · 空间群: C2/c (#15)

基础信息

化学式
Y5(HC)2
Alex-ID
agm007240707
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
343.12
ų
晶胞参数 a
9.0279
Å
晶胞参数 b
9.0279
Å
晶胞参数 c
6.5633
Å
α 角
73.77
°
β 角
73.77
°
γ 角
42.25
°

组成

元素组成(原子分数)
组成信息
化学式
Y5(HC)2
Y
10.00 · 55.6%
H
4.00 · 22.2%
C
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1757
eV/atom
形成能
-0.2869
eV/atom
校正后总能量
-119.6491
eV
原始总能量
-119.6491
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
13.6267
总磁矩
1.2886
μB

其他信息

原型 ID

A2B2C5_263_spg46

分解产物

YH2 Y2C

计算时间

2024-05-09 18:12:25.347297

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: agm007240707).

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 agm007240707
data_agm007240707
_cell_length_a     9.02794
_cell_length_b     9.02794
_cell_length_c     6.56328
_cell_angle_alpha  73.77119
_cell_angle_beta   73.77119
_cell_angle_gamma  42.24570
_cell_volume       343.12010
_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 0.63843 0.78886 0.21008 1.00000
  Y2 Y 0.21114 0.36157 0.28992 1.00000
  Y3 Y 0.78886 0.63843 0.71008 1.00000
  Y4 Y 0.36157 0.21114 0.78992 1.00000
  Y5 Y 0.94827 0.25268 0.17446 1.00000
  Y6 Y 0.05173 0.74732 0.82554 1.00000
  Y7 Y 0.25268 0.94827 0.67446 1.00000
  Y8 Y 0.74732 0.05173 0.32554 1.00000
  Y9 Y 0.71540 0.28460 0.75000 1.00000
  Y10 Y 0.28460 0.71540 0.25000 1.00000
  H1 H 0.88352 0.45659 0.44229 1.00000
  H2 H 0.11648 0.54341 0.55771 1.00000
  H3 H 0.45659 0.88352 0.94229 1.00000
  H4 H 0.54341 0.11648 0.05771 1.00000
  C1 C 0.00000 0.50000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.50000 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.00000 0.00000 0.50000 1.00000
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