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LiHo(H3Au)2

Alexandria ALEX

Alex-ID: agm007463510 · 空间群: C2/c (#15)

基础信息

化学式
LiHo(H3Au)2
Alex-ID
agm007463510
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
218.77
ų
晶胞参数 a
6.3581
Å
晶胞参数 b
6.3581
Å
晶胞参数 c
5.5856
Å
α 角
79.85
°
β 角
79.85
°
γ 角
88.55
°

组成

元素组成(原子分数)
组成信息
化学式
LiHo(H3Au)2
Li
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
0.1317
eV/atom
形成能
-0.2948
eV/atom
校正后总能量
-70.8671
eV
原始总能量
-70.8671
eV

电子结构

间接带隙
1.1308
eV
直接带隙
1.4516
eV
费米能级态密度
-0.0019
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

LiH2Au LiAu3 HoH11 HoH3

计算时间

2024-02-09 10:00:37

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: agm007463510).

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 agm007463510
data_agm007463510
_cell_length_a     6.35805
_cell_length_b     6.35805
_cell_length_c     5.58556
_cell_angle_alpha  79.84591
_cell_angle_beta   79.84591
_cell_angle_gamma  88.54849
_cell_volume       218.77349
_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
  Li1 Li 0.58551 0.41449 0.25000 1.00000
  Li2 Li 0.41449 0.58551 0.75000 1.00000
  Ho1 Ho 0.14724 0.85276 0.25000 1.00000
  Ho2 Ho 0.85276 0.14724 0.75000 1.00000
  H1 H 0.65687 0.15733 0.12071 1.00000
  H2 H 0.84267 0.34313 0.37929 1.00000
  H3 H 0.34313 0.84267 0.87929 1.00000
  H4 H 0.15733 0.65687 0.62071 1.00000
  H5 H 0.89369 0.84199 0.00567 1.00000
  H6 H 0.15801 0.10631 0.49433 1.00000
  H7 H 0.10631 0.15801 0.99433 1.00000
  H8 H 0.84199 0.89369 0.50567 1.00000
  H9 H 0.47671 0.67761 0.39327 1.00000
  H10 H 0.32239 0.52329 0.10673 1.00000
  H11 H 0.52329 0.32239 0.60673 1.00000
  H12 H 0.67761 0.47671 0.89327 1.00000
  Au1 Au 0.90536 0.61382 0.77746 1.00000
  Au2 Au 0.38618 0.09464 0.72254 1.00000
  Au3 Au 0.09464 0.38618 0.22254 1.00000
  Au4 Au 0.61382 0.90536 0.27746 1.00000
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