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NaHo(H3Au)2

Alexandria ALEX

Alex-ID: agm007464575 · 空间群: C2/c (#15)

基础信息

化学式
NaHo(H3Au)2
Alex-ID
agm007464575
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
244.80
ų
晶胞参数 a
6.5576
Å
晶胞参数 b
6.5576
Å
晶胞参数 c
5.9165
Å
α 角
78.79
°
β 角
101.21
°
γ 角
91.45
°

组成

元素组成(原子分数)
组成信息
化学式
NaHo(H3Au)2
Na
2.00 · 10.0%
Ho
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
0.1388
eV/atom
形成能
-0.2709
eV/atom
校正后总能量
-69.2002
eV
原始总能量
-69.2002
eV

电子结构

间接带隙
0.9752
eV
直接带隙
1.1751
eV
费米能级态密度
-0.0204
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

HoH11 HoH3 NaAu2

计算时间

2025-05-27 03:50:59

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: agm007464575).

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 agm007464575
data_agm007464575
_cell_length_a     6.55764
_cell_length_b     6.55764
_cell_length_c     5.91649
_cell_angle_alpha  78.79454
_cell_angle_beta   101.20547
_cell_angle_gamma  91.45281
_cell_volume       244.79631
_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 0.57837 0.57837 0.25000 1.00000
  Na2 Na 0.42163 0.42163 0.75000 1.00000
  Ho1 Ho 0.12244 0.12244 0.25000 1.00000
  Ho2 Ho 0.87756 0.87756 0.75000 1.00000
  H1 H 0.70509 0.84401 0.39364 1.00000
  H2 H 0.84401 0.70509 0.10636 1.00000
  H3 H 0.29491 0.15599 0.60636 1.00000
  H4 H 0.15599 0.29491 0.89364 1.00000
  H5 H 0.89317 0.16108 0.47459 1.00000
  H6 H 0.16108 0.89317 0.02541 1.00000
  H7 H 0.10683 0.83892 0.52541 1.00000
  H8 H 0.83892 0.10683 0.97459 1.00000
  H9 H 0.44165 0.27922 0.13750 1.00000
  H10 H 0.27922 0.44165 0.36250 1.00000
  H11 H 0.55835 0.72078 0.86250 1.00000
  H12 H 0.72078 0.55835 0.63750 1.00000
  Au1 Au 0.92441 0.40506 0.76738 1.00000
  Au2 Au 0.40506 0.92441 0.73262 1.00000
  Au3 Au 0.07559 0.59494 0.23262 1.00000
  Au4 Au 0.59494 0.07559 0.26738 1.00000
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