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Tm8GaNi2

Alexandria ALEX

Alex-ID: agm003530355 · 空间群: C2/m (#12)

基础信息

化学式
Tm8GaNi2
Alex-ID
agm003530355
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
269.31
ų
晶胞参数 a
4.9347
Å
晶胞参数 b
6.6972
Å
晶胞参数 c
8.9156
Å
α 角
107.26
°
β 角
106.07
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tm8GaNi2
Tm
8.00 · 72.7%
Ga
1.00 · 9.1%
Ni
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0370
eV/atom
形成能
-0.2895
eV/atom
校正后总能量
-53.5538
eV
原始总能量
-53.5538
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
9.4707
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C8_259_spg8

分解产物

Tm6GaNi2 Tm

计算时间

2022-03-16 01:47:13.968201

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: agm003530355).

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 agm003530355
data_agm003530355
_cell_length_a     4.93468
_cell_length_b     6.69722
_cell_length_c     8.91560
_cell_angle_alpha  107.25710
_cell_angle_beta   106.06599
_cell_angle_gamma  90.00000
_cell_volume       269.31053
_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 0.40441 0.52867 0.80882 1.00000
  Tm2 Tm 0.67690 0.98474 0.35380 1.00000
  Tm3 Tm 0.80149 0.67204 0.60298 1.00000
  Tm4 Tm 0.96363 0.21834 0.92727 1.00000
  Tm5 Tm 0.19851 0.32796 0.39702 1.00000
  Tm6 Tm 0.32310 0.01526 0.64620 1.00000
  Tm7 Tm 0.59559 0.47133 0.19118 1.00000
  Tm8 Tm 0.03637 0.78166 0.07273 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.81893 0.29008 0.63785 1.00000
  Ni2 Ni 0.18107 0.70992 0.36215 1.00000
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