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Tm5NiHg2

Alexandria ALEX

Alex-ID: agm003474151 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Tm5NiHg2
Alex-ID
agm003474151
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
418.69
ų
晶胞参数 a
5.5836
Å
晶胞参数 b
6.6966
Å
晶胞参数 c
12.3194
Å
α 角
90.00
°
β 角
90.00
°
γ 角
114.64
°

组成

元素组成（原子分数）
组成信息
化学式
Tm5NiHg2
Tm
10.00 · 62.5%
Ni
2.00 · 12.5%
Hg
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.2661
eV/atom
形成能
-0.1207
eV/atom
校正后总能量
-59.6570
eV
原始总能量
-59.6570
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
15.7972
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C5_418_spg63

分解产物

Tm10NiHg3 TmNi TmHg

计算时间

2022-02-22 12:05:24.825772

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: agm003474151).

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 agm003474151
data_agm003474151
_cell_length_a     5.58365
_cell_length_b     6.69656
_cell_length_c     12.31935
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.63929
_cell_volume       418.69478
_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 0.92776 0.85551 0.89271 1.00000
  Tm2 Tm 0.92776 0.85551 0.60729 1.00000
  Tm3 Tm 0.37697 0.75393 0.43397 1.00000
  Tm4 Tm 0.37697 0.75393 0.06603 1.00000
  Tm5 Tm 0.60628 0.21255 0.25000 1.00000
  Tm6 Tm 0.39372 0.78745 0.75000 1.00000
  Tm7 Tm 0.62303 0.24607 0.56603 1.00000
  Tm8 Tm 0.62303 0.24607 0.93397 1.00000
  Tm9 Tm 0.07224 0.14449 0.10729 1.00000
  Tm10 Tm 0.07224 0.14449 0.39271 1.00000
  Ni1 Ni 0.76423 0.52846 0.75000 1.00000
  Ni2 Ni 0.23577 0.47154 0.25000 1.00000
  Hg1 Hg 0.81765 0.63530 0.37374 1.00000
  Hg2 Hg 0.81765 0.63530 0.12626 1.00000
  Hg3 Hg 0.18235 0.36470 0.62626 1.00000
  Hg4 Hg 0.18235 0.36470 0.87374 1.00000
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