Tm6Cd2Os

Alexandria ALEX

Alex-ID: agm005814902 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Tm6Cd2Os

Alex-ID

agm005814902

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

237.44

Å³

晶胞参数 a

3.9562

晶胞参数 b

8.3248

晶胞参数 c

8.3248

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

Tm6Cd2Os

6.00 · 66.7%

2.00 · 22.2%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.0632

eV/atom

形成能

-0.2291

eV/atom

校正后总能量

-41.9682

原始总能量

-41.9682

电子结构

间接带隙

0.0000

直接带隙

0.0644

费米能级态密度

13.3933

总磁矩

0.0030

μB

其他信息

原型 ID

AB2C6_1528_spg189

分解产物

Tm6Cd5Os Tm10Cd3Os Tm3Os

计算时间

2023-07-06 15:52:38.747598

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: agm005814902).

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 agm005814902
data_agm005814902
_cell_length_a     3.95615
_cell_length_b     8.32476
_cell_length_c     8.32476
_cell_angle_alpha  120.00003
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.43616
_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 0.50000 0.61439 0.00000 1.00000
  Tm2 Tm 0.50000 0.38569 0.38568 1.00000
  Tm3 Tm 0.50000 0.00002 0.61432 1.00000
  Tm4 Tm 0.00000 0.24316 1.00000 1.00000
  Tm5 Tm 0.00000 0.75677 0.75670 1.00000
  Tm6 Tm 0.00000 0.00007 0.24330 1.00000
  Cd1 Cd 0.00000 0.33339 0.66674 1.00000
  Cd2 Cd 0.00000 0.66665 0.33326 1.00000
  Os1 Os 0.50000 0.99990 0.00000 1.00000

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