Tb2Si5Ni2Os

Alexandria ALEX

Alex-ID: agm047015164 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Tb2Si5Ni2Os

Alex-ID

agm047015164

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

312.98

Å³

晶胞参数 a

7.9466

晶胞参数 b

7.9466

晶胞参数 c

7.9466

α 角

137.40

β 角

105.12

γ 角

90.18

组成

元素组成（原子分数）

组成信息

化学式

Tb2Si5Ni2Os

4.00 · 20.0%

10.00 · 50.0%

4.00 · 20.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.7878

eV/atom

校正后总能量

-134.0994

原始总能量

-134.0994

电子结构

间接带隙

0.0000

直接带隙

0.0170

费米能级态密度

6.1843

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

Tb2Si5Ni2Os

计算时间

2024-10-26 03:51:11.515538

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: agm047015164).

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 agm047015164
data_agm047015164
_cell_length_a     7.94663
_cell_length_b     7.94663
_cell_length_c     7.94663
_cell_angle_alpha  137.39630
_cell_angle_beta   105.11931
_cell_angle_gamma  90.17858
_cell_volume       312.97990
_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
  Tb1 Tb 0.89596 0.63065 0.26531 1.00000
  Tb2 Tb 0.36533 0.13065 0.23469 1.00000
  Tb3 Tb 0.10404 0.36935 0.73469 1.00000
  Tb4 Tb 0.63467 0.86935 0.76531 1.00000
  Si1 Si 0.23468 0.89322 0.34146 1.00000
  Si2 Si 0.55176 0.39322 0.15854 1.00000
  Si3 Si 0.76532 0.10678 0.65854 1.00000
  Si4 Si 0.44824 0.60678 0.84146 1.00000
  Si5 Si 0.00000 0.75000 0.75000 1.00000
  Si6 Si 0.00000 0.25000 0.25000 1.00000
  Si7 Si 0.73196 0.48196 0.75000 1.00000
  Si8 Si 0.26804 0.51804 0.25000 1.00000
  Si9 Si 0.26804 0.01804 0.75000 1.00000
  Si10 Si 0.73196 0.98196 0.25000 1.00000
  Ni1 Ni 0.97232 0.86354 0.10878 1.00000
  Ni2 Ni 0.75476 0.36354 0.39122 1.00000
  Ni3 Ni 0.02768 0.13646 0.89122 1.00000
  Ni4 Ni 0.24524 0.63646 0.60878 1.00000
  Os1 Os 0.50000 0.25000 0.75000 1.00000
  Os2 Os 0.50000 0.75000 0.25000 1.00000

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