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La(Y2Hg)4

Alexandria ALEX

Alex-ID: agm097396809 · 空间群: Pm (#6)

基础信息

化学式
La(Y2Hg)4
Alex-ID
agm097396809
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
384.91
ų
晶胞参数 a
5.2792
Å
晶胞参数 b
9.5746
Å
晶胞参数 c
8.5338
Å
α 角
63.17
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
La(Y2Hg)4
La
1.00 · 7.7%
Y
8.00 · 61.5%
Hg
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1518
eV/atom
形成能
-0.1936
eV/atom
校正后总能量
-60.5928
eV
原始总能量
-60.5928
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
11.4172
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1338_spg6

分解产物

Y2Hg La

计算时间

2025-06-19 20:12:58

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: agm097396809).

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 agm097396809
data_agm097396809
_cell_length_a     5.27924
_cell_length_b     9.57464
_cell_length_c     8.53379
_cell_angle_alpha  63.16597
_cell_angle_beta   89.99784
_cell_angle_gamma  89.99722
_cell_volume       384.90625
_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
  La1 La 0.30776 0.00828 0.99502 1.00000
  Y1 Y 0.80775 0.06295 0.26948 1.00000
  Y2 Y 0.80772 0.74038 0.12816 1.00000
  Y3 Y 0.80764 0.67063 0.66644 1.00000
  Y4 Y 0.80773 0.06418 0.66336 1.00000
  Y5 Y 0.30766 0.74278 0.40708 1.00000
  Y6 Y 0.30767 0.39754 0.30294 1.00000
  Y7 Y 0.30767 0.40288 0.80443 1.00000
  Y8 Y 0.30765 0.74551 0.84808 1.00000
  Hg1 Hg 0.80770 0.23009 0.88258 1.00000
  Hg2 Hg 0.80772 0.45097 0.06066 1.00000
  Hg3 Hg 0.80757 0.45462 0.48926 1.00000
  Hg4 Hg 0.30775 0.02921 0.48251 1.00000
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