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PmDy(H3Au)2

Alexandria ALEX

Alex-ID: agm007723331 · 空间群: C2/c (#15)

基础信息

化学式
PmDy(H3Au)2
Alex-ID
agm007723331
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
232.08
ų
晶胞参数 a
6.2590
Å
晶胞参数 b
6.2590
Å
晶胞参数 c
6.2782
Å
α 角
78.44
°
β 角
101.56
°
γ 角
82.22
°

组成

元素组成(原子分数)
组成信息
化学式
PmDy(H3Au)2
Pm
2.00 · 10.0%
Dy
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
0.1039
eV/atom
形成能
-0.4591
eV/atom
校正后总能量
-79.8763
eV
原始总能量
-79.8763
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0447
eV
费米能级态密度
5.7881
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

PmH3 DyH3 DyAu4 H6Au

计算时间

2025-04-28 17:55:44

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: agm007723331).

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 agm007723331
data_agm007723331
_cell_length_a     6.25895
_cell_length_b     6.25895
_cell_length_c     6.27820
_cell_angle_alpha  78.43586
_cell_angle_beta   101.56414
_cell_angle_gamma  82.22299
_cell_volume       232.08187
_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
  Pm1 Pm 0.17643 0.17643 0.75000 1.00000
  Pm2 Pm 0.82357 0.82357 0.25000 1.00000
  Dy1 Dy 0.58441 0.58441 0.75000 1.00000
  Dy2 Dy 0.41559 0.41559 0.25000 1.00000
  H1 H 0.55321 0.93187 0.86383 1.00000
  H2 H 0.93187 0.55321 0.63617 1.00000
  H3 H 0.44679 0.06813 0.13617 1.00000
  H4 H 0.06813 0.44679 0.36383 1.00000
  H5 H 0.82619 0.20527 0.93872 1.00000
  H6 H 0.20527 0.82619 0.56128 1.00000
  H7 H 0.17381 0.79473 0.06128 1.00000
  H8 H 0.79473 0.17381 0.43872 1.00000
  H9 H 0.40217 0.37101 0.59231 1.00000
  H10 H 0.37101 0.40217 0.90769 1.00000
  H11 H 0.59783 0.62899 0.40769 1.00000
  H12 H 0.62899 0.59783 0.09231 1.00000
  Au1 Au 0.94578 0.31193 0.16018 1.00000
  Au2 Au 0.31193 0.94578 0.33982 1.00000
  Au3 Au 0.05422 0.68807 0.83982 1.00000
  Au4 Au 0.68807 0.05422 0.66018 1.00000
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