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Y3H2C

Alexandria ALEX

Alex-ID: agm007377210 · 空间群: C2/m (#12)

基础信息

化学式
Y3H2C
Alex-ID
agm007377210
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
192.92
ų
晶胞参数 a
6.2028
Å
晶胞参数 b
6.2028
Å
晶胞参数 c
6.1711
Å
α 角
80.00
°
β 角
80.00
°
γ 角
119.96
°

组成

元素组成(原子分数)
组成信息
化学式
Y3H2C
Y
6.00 · 50.0%
H
4.00 · 33.3%
C
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1184
eV/atom
形成能
-0.4282
eV/atom
校正后总能量
-75.3235
eV
原始总能量
-75.3235
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0491
eV
费米能级态密度
6.1756
总磁矩
-0.0002
μB

其他信息

原型 ID

AB2C3_5692_spg12

分解产物

YH2 Y2C

计算时间

2024-05-03 22:56:56.300164

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: agm007377210).

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 agm007377210
data_agm007377210
_cell_length_a     6.20283
_cell_length_b     6.20283
_cell_length_c     6.17108
_cell_angle_alpha  79.99799
_cell_angle_beta   79.99799
_cell_angle_gamma  119.95709
_cell_volume       192.91918
_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 0.42404 0.07891 0.76455 1.00000
  Y2 Y 0.26482 0.26482 0.24877 1.00000
  Y3 Y 0.57596 0.92109 0.23545 1.00000
  Y4 Y 0.92109 0.57596 0.23545 1.00000
  Y5 Y 0.07891 0.42404 0.76455 1.00000
  Y6 Y 0.73518 0.73518 0.75123 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
  H3 H 0.17110 0.82890 0.50000 1.00000
  H4 H 0.82890 0.17110 0.50000 1.00000
  C1 C 0.66491 0.33509 0.00000 1.00000
  C2 C 0.33509 0.66491 0.00000 1.00000
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