Tm7Ni3

Alexandria ALEX

Alex-ID: agm003291371 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

Tm7Ni3

Alex-ID

agm003291371

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

475.32

Å³

晶胞参数 a

6.0790

晶胞参数 b

9.5019

晶胞参数 c

9.5019

α 角

120.00

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

Tm7Ni3

14.00 · 70.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0239

eV/atom

形成能

-0.2978

eV/atom

校正后总能量

-103.2613

原始总能量

-103.2613

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

27.3171

总磁矩

2.5611

μB

其他信息

原型 ID

A3B7_3_spg186

分解产物

Tm3Ni TmNi

计算时间

2022-01-16 22:39:51.419027

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: agm003291371).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003291371
data_agm003291371
_cell_length_a     6.07903
_cell_length_b     9.50187
_cell_length_c     9.50187
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       475.31667
_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 0.13835 0.66667 0.33333 1.00000
  Tm2 Tm 0.63835 0.33333 0.66667 1.00000
  Tm3 Tm 0.93836 0.87414 0.74828 1.00000
  Tm4 Tm 0.93836 0.87414 0.12586 1.00000
  Tm5 Tm 0.93836 0.25172 0.12586 1.00000
  Tm6 Tm 0.43836 0.12586 0.25172 1.00000
  Tm7 Tm 0.43836 0.12586 0.87414 1.00000
  Tm8 Tm 0.43836 0.74828 0.87414 1.00000
  Tm9 Tm 0.12171 0.45864 0.91729 1.00000
  Tm10 Tm 0.12171 0.45864 0.54136 1.00000
  Tm11 Tm 0.12171 0.08271 0.54136 1.00000
  Tm12 Tm 0.62171 0.54136 0.08271 1.00000
  Tm13 Tm 0.62171 0.54136 0.45864 1.00000
  Tm14 Tm 0.62171 0.91729 0.45864 1.00000
  Ni1 Ni 0.86315 0.18971 0.37943 1.00000
  Ni2 Ni 0.86315 0.18971 0.81029 1.00000
  Ni3 Ni 0.86315 0.62057 0.81029 1.00000
  Ni4 Ni 0.36315 0.81029 0.62057 1.00000
  Ni5 Ni 0.36315 0.81029 0.18971 1.00000
  Ni6 Ni 0.36315 0.37943 0.18971 1.00000

获取直接链接