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TmHg(H4Au)2

Alexandria ALEX

Alex-ID: agm007479507 · 空间群: C2/m (#12)

基础信息

化学式
TmHg(H4Au)2
Alex-ID
agm007479507
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
173.32
ų
晶胞参数 a
4.8307
Å
晶胞参数 b
4.7295
Å
晶胞参数 c
10.5725
Å
α 角
108.35
°
β 角
103.26
°
γ 角
120.64
°

组成

元素组成(原子分数)
组成信息
化学式
TmHg(H4Au)2
Tm
1.00 · 8.3%
Hg
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2146
eV/atom
形成能
-0.0655
eV/atom
校正后总能量
-38.0906
eV
原始总能量
-38.0906
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
1.9930
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1149_spg2

分解产物

HgH4 TmH3 TmAu4 H6Au

计算时间

2025-04-29 23:54:09

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: agm007479507).

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 agm007479507
data_agm007479507
_cell_length_a     4.83071
_cell_length_b     4.72953
_cell_length_c     10.57250
_cell_angle_alpha  108.35116
_cell_angle_beta   103.26212
_cell_angle_gamma  120.64328
_cell_volume       173.31723
_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
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.11395 0.61819 0.32182 1.00000
  H2 H 0.61186 0.94205 0.27386 1.00000
  H3 H 0.88605 0.38181 0.67818 1.00000
  H4 H 0.38814 0.05795 0.72614 1.00000
  H5 H 0.19108 0.39995 0.68155 1.00000
  H6 H 0.80892 0.60005 0.31845 1.00000
  H7 H 0.31221 0.27380 0.36887 1.00000
  H8 H 0.68779 0.72620 0.63113 1.00000
  Au1 Au 0.53443 0.38742 0.67456 1.00000
  Au2 Au 0.46557 0.61258 0.32544 1.00000
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