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Tm4NiCl5

Alexandria ALEX

Alex-ID: agm006123737 · 空间群: C2/m (#12)

基础信息

化学式
Tm4NiCl5
Alex-ID
agm006123737
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
268.34
ų
晶胞参数 a
3.7940
Å
晶胞参数 b
8.0540
Å
晶胞参数 c
9.1627
Å
α 角
101.32
°
β 角
101.95
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tm4NiCl5
Tm
4.00 · 40.0%
Ni
1.00 · 10.0%
Cl
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0500
eV/atom
形成能
-1.8813
eV/atom
校正后总能量
-48.7519
eV
原始总能量
-48.7518
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
2.5292
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_220_spg12

分解产物

Tm3Ni TmNi TmCl3

计算时间

2023-10-10 22:44:34

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: agm006123737).

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 agm006123737
data_agm006123737
_cell_length_a     3.79400
_cell_length_b     8.05399
_cell_length_c     9.16274
_cell_angle_alpha  101.32483
_cell_angle_beta   101.94862
_cell_angle_gamma  90.00000
_cell_volume       268.34404
_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 0.64730 0.07218 0.29461 1.00000
  Tm2 Tm 0.00344 0.22029 0.00687 1.00000
  Tm3 Tm 0.35270 0.92782 0.70539 1.00000
  Tm4 Tm 0.99656 0.77971 0.99313 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.16750 0.31795 0.33500 1.00000
  Cl2 Cl 0.18334 0.85291 0.36667 1.00000
  Cl3 Cl 0.81667 0.14709 0.63333 1.00000
  Cl4 Cl 0.50000 0.50000 0.00000 1.00000
  Cl5 Cl 0.83250 0.68205 0.66500 1.00000
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