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Y2CuHAu

Alexandria ALEX

Alex-ID: agm007638508 · 空间群: P2_1/m (#11)

基础信息

化学式
Y2CuHAu
Alex-ID
agm007638508
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
188.10
ų
晶胞参数 a
4.0963
Å
晶胞参数 b
6.3168
Å
晶胞参数 c
7.9675
Å
α 角
65.84
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y2CuHAu
Y
4.00 · 40.0%
Cu
2.00 · 20.0%
H
2.00 · 20.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0758
eV/atom
形成能
-0.5850
eV/atom
校正后总能量
-53.0564
eV
原始总能量
-53.0564
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.6228
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1539_spg11

分解产物

YH2 YCu2 YAu

计算时间

2024-07-09 22:50:19.711433

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: agm007638508).

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 agm007638508
data_agm007638508
_cell_length_a     4.09630
_cell_length_b     6.31682
_cell_length_c     7.96746
_cell_angle_alpha  65.84076
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.10497
_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 0.75000 0.77995 0.41664 1.00000
  Y2 Y 0.75000 0.25739 0.94068 1.00000
  Y3 Y 0.25000 0.22005 0.58336 1.00000
  Y4 Y 0.25000 0.74261 0.05932 1.00000
  Cu1 Cu 0.25000 0.13319 0.23501 1.00000
  Cu2 Cu 0.75000 0.86681 0.76499 1.00000
  H1 H 0.25000 0.11966 0.89107 1.00000
  H2 H 0.75000 0.88034 0.10893 1.00000
  Au1 Au 0.25000 0.63498 0.71059 1.00000
  Au2 Au 0.75000 0.36502 0.28941 1.00000
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