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NaDy(H3Au)2

Alexandria ALEX

Alex-ID: agm007464557 · 空间群: C2/c (#15)

基础信息

化学式
NaDy(H3Au)2
Alex-ID
agm007464557
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
231.64
ų
晶胞参数 a
6.4718
Å
晶胞参数 b
6.4718
Å
晶胞参数 c
5.6960
Å
α 角
80.32
°
β 角
99.68
°
γ 角
89.44
°

组成

元素组成(原子分数)
组成信息
化学式
NaDy(H3Au)2
Na
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
0.1397
eV/atom
形成能
-0.2671
eV/atom
校正后总能量
-69.1748
eV
原始总能量
-69.1748
eV

电子结构

间接带隙
0.3457
eV
直接带隙
0.3457
eV
费米能级态密度
0.1272
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

DyAu4 DyH3 NaH6Au NaAu2

计算时间

2025-05-27 03:46:44

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: agm007464557).

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 agm007464557
data_agm007464557
_cell_length_a     6.47182
_cell_length_b     6.47182
_cell_length_c     5.69601
_cell_angle_alpha  80.31600
_cell_angle_beta   99.68400
_cell_angle_gamma  89.43764
_cell_volume       231.64481
_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
  Na1 Na 0.57322 0.57322 0.25000 1.00000
  Na2 Na 0.42678 0.42678 0.75000 1.00000
  Dy1 Dy 0.15737 0.15737 0.25000 1.00000
  Dy2 Dy 0.84263 0.84263 0.75000 1.00000
  H1 H 0.59269 0.87462 0.41610 1.00000
  H2 H 0.87462 0.59269 0.08390 1.00000
  H3 H 0.40731 0.12538 0.58390 1.00000
  H4 H 0.12538 0.40731 0.91610 1.00000
  H5 H 0.85052 0.17911 0.47115 1.00000
  H6 H 0.17911 0.85052 0.02885 1.00000
  H7 H 0.14948 0.82089 0.52885 1.00000
  H8 H 0.82089 0.14948 0.97115 1.00000
  H9 H 0.45170 0.26007 0.13862 1.00000
  H10 H 0.26007 0.45170 0.36138 1.00000
  H11 H 0.54830 0.73993 0.86138 1.00000
  H12 H 0.73993 0.54830 0.63862 1.00000
  Au1 Au 0.93914 0.32977 0.69390 1.00000
  Au2 Au 0.32977 0.93914 0.80610 1.00000
  Au3 Au 0.06086 0.67023 0.30610 1.00000
  Au4 Au 0.67023 0.06086 0.19390 1.00000
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