导航

HEAS Data Platform · 材料科学计算数据库

Tm3Zn8Hg3

Alexandria ALEX

Alex-ID: agm008317087 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tm3Zn8Hg3
Alex-ID
agm008317087
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
269.89
ų
晶胞参数 a
8.3417
Å
晶胞参数 b
8.3417
Å
晶胞参数 c
8.3417
Å
α 角
149.47
°
β 角
111.29
°
γ 角
77.03
°

组成

元素组成（原子分数）
组成信息
化学式
Tm3Zn8Hg3
Tm
3.00 · 21.4%
Zn
8.00 · 57.1%
Hg
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0520
eV/atom
形成能
-0.2348
eV/atom
校正后总能量
-28.0104
eV
原始总能量
-28.0104
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
7.8232
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_114_spg12

分解产物

TmHg3 Tm2Zn17 TmZn3

计算时间

2024-05-06 02:53:17.551239

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: agm008317087).

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 agm008317087
data_agm008317087
_cell_length_a     8.34168
_cell_length_b     8.34168
_cell_length_c     8.34168
_cell_angle_alpha  149.47328
_cell_angle_beta   111.28975
_cell_angle_gamma  77.02788
_cell_volume       269.88941
_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 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.80026 0.80026 0.00000 1.00000
  Tm3 Tm 0.19974 0.19974 0.00000 1.00000
  Zn1 Zn 0.38077 0.64713 0.73364 1.00000
  Zn2 Zn 0.61923 0.35287 0.26636 1.00000
  Zn3 Zn 0.91350 0.64713 0.26636 1.00000
  Zn4 Zn 0.08650 0.35287 0.73364 1.00000
  Zn5 Zn 0.45859 0.82892 0.62967 1.00000
  Zn6 Zn 0.54141 0.17108 0.37033 1.00000
  Zn7 Zn 0.19924 0.82892 0.37033 1.00000
  Zn8 Zn 0.80076 0.17108 0.62967 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.78020 0.00000 0.78020 1.00000
  Hg3 Hg 0.21980 0.00000 0.21980 1.00000
获取直接链接