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YMg(H3Au)2

Alexandria ALEX

Alex-ID: agm007997030 · 空间群: C2/c (#15)

基础信息

化学式
YMg(H3Au)2
Alex-ID
agm007997030
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
233.89
ų
晶胞参数 a
6.7896
Å
晶胞参数 b
6.7896
Å
晶胞参数 c
6.3376
Å
α 角
68.69
°
β 角
68.69
°
γ 角
62.14
°

组成

元素组成(原子分数)
组成信息
化学式
YMg(H3Au)2
Y
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1813
eV/atom
形成能
-0.2531
eV/atom
校正后总能量
-73.1629
eV
原始总能量
-73.1629
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
2.5916
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_451_spg15

分解产物

MgH6 YH3 MgAu3 H6Au

计算时间

2024-02-09 00:02:56

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: agm007997030).

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 agm007997030
data_agm007997030
_cell_length_a     6.78961
_cell_length_b     6.78961
_cell_length_c     6.33757
_cell_angle_alpha  68.69242
_cell_angle_beta   68.69242
_cell_angle_gamma  62.13517
_cell_volume       233.88693
_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 0.61097 0.38903 0.25000 1.00000
  Y2 Y 0.38903 0.61097 0.75000 1.00000
  Mg1 Mg 0.13744 0.86256 0.25000 1.00000
  Mg2 Mg 0.86256 0.13744 0.75000 1.00000
  H1 H 0.81415 0.04609 0.13961 1.00000
  H2 H 0.95391 0.18585 0.36039 1.00000
  H3 H 0.18585 0.95391 0.86039 1.00000
  H4 H 0.04609 0.81415 0.63961 1.00000
  H5 H 0.58270 0.72630 0.99634 1.00000
  H6 H 0.27370 0.41730 0.50366 1.00000
  H7 H 0.41730 0.27370 0.00366 1.00000
  H8 H 0.72630 0.58270 0.49634 1.00000
  H9 H 0.39065 0.69402 0.38637 1.00000
  H10 H 0.30598 0.60935 0.11363 1.00000
  H11 H 0.60935 0.30598 0.61363 1.00000
  H12 H 0.69402 0.39065 0.88637 1.00000
  Au1 Au 0.84739 0.71652 0.84707 1.00000
  Au2 Au 0.28348 0.15261 0.65293 1.00000
  Au3 Au 0.15261 0.28348 0.15293 1.00000
  Au4 Au 0.71652 0.84739 0.34707 1.00000
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