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YH7(PdAu)2

Alexandria ALEX

Alex-ID: agm006436070 · 空间群: Cm (#8)

基础信息

化学式
YH7(PdAu)2
Alex-ID
agm006436070
元素数
4
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
128.91
ų
晶胞参数 a
3.7034
Å
晶胞参数 b
5.7549
Å
晶胞参数 c
6.6502
Å
α 角
107.98
°
β 角
106.16
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
YH7(PdAu)2
Y
1.00 · 8.3%
H
7.00 · 58.3%
Pd
2.00 · 16.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1109
eV/atom
形成能
-0.2084
eV/atom
校正后总能量
-48.5821
eV
原始总能量
-48.5821
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0850
eV
费米能级态密度
0.7509
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_173_spg44

分解产物

H6Au YAu4 YH3 YH4Pd3

计算时间

2025-05-27 21:26:41

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: agm006436070).

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 agm006436070
data_agm006436070
_cell_length_a     3.70345
_cell_length_b     5.75492
_cell_length_c     6.65017
_cell_angle_alpha  107.98265
_cell_angle_beta   106.15504
_cell_angle_gamma  90.00653
_cell_volume       128.91305
_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 0.99896 0.16805 0.99811 1.00000
  H1 H 0.41683 0.79280 0.82984 1.00000
  H2 H 0.80596 0.90721 0.61271 1.00000
  H3 H 0.15192 0.59378 0.30549 1.00000
  H4 H 0.55923 0.01307 0.11854 1.00000
  H5 H 0.19321 0.10846 0.38573 1.00000
  H6 H 0.85216 0.40328 0.70303 1.00000
  H7 H 0.50398 0.44862 0.01087 1.00000
  Pd1 Pd 0.30521 0.89647 0.61099 1.00000
  Pd2 Pd 0.69804 0.13769 0.39592 1.00000
  Au1 Au 0.36336 0.43742 0.72484 1.00000
  Au2 Au 0.65114 0.59283 0.30393 1.00000
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