导航

HEAS Data Platform · 材料科学计算数据库

YCuH3

Alexandria ALEX

Alex-ID: agm002215801 · 空间群: Cmcm (#63)

基础信息

化学式
YCuH3
Alex-ID
agm002215801
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
96.45
ų
晶胞参数 a
3.7970
Å
晶胞参数 b
4.5284
Å
晶胞参数 c
5.9207
Å
α 角
90.00
°
β 角
108.66
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
YCuH3
Y
2.00 · 20.0%
H
6.00 · 60.0%
Cu
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0567
eV/atom
形成能
-0.5113
eV/atom
校正后总能量
-45.7970
eV
原始总能量
-45.7970
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0741
eV
费米能级态密度
1.4277
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_15_spg11

分解产物

YH3 Cu

计算时间

2018-07-11 11:21:29

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: agm002215801).

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 agm002215801
data_agm002215801
_cell_length_a     3.79704
_cell_length_b     4.52841
_cell_length_c     5.92069
_cell_angle_alpha  90.00000
_cell_angle_beta   108.65678
_cell_angle_gamma  90.00000
_cell_volume       96.45417
_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 0.86047 0.25000 0.72178 1.00000
  Y2 Y 0.13953 0.75000 0.27822 1.00000
  H1 H 0.68583 0.99513 0.37153 1.00000
  H2 H 0.31417 0.00487 0.62847 1.00000
  H3 H 0.31417 0.49513 0.62847 1.00000
  H4 H 0.68583 0.50487 0.37153 1.00000
  H5 H 0.06710 0.25000 0.13534 1.00000
  H6 H 0.93290 0.75000 0.86466 1.00000
  Cu1 Cu 0.57451 0.25000 0.14632 1.00000
  Cu2 Cu 0.42549 0.75000 0.85368 1.00000
获取直接链接