Y2(TmBi)5

Alexandria ALEX

Alex-ID: agm003373597 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Y2(TmBi)5

Alex-ID

agm003373597

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

373.25

Å³

晶胞参数 a

4.4050

晶胞参数 b

7.6010

晶胞参数 c

12.5891

α 角

111.30

β 角

90.00

γ 角

106.84

组成

元素组成（原子分数）

组成信息

化学式

Y2(TmBi)5

2.00 · 16.7%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.1800

eV/atom

形成能

-0.5348

eV/atom

校正后总能量

-61.1060

原始总能量

-61.1060

电子结构

间接带隙

0.0000

直接带隙

0.0466

费米能级态密度

7.5449

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C5_20_spg12

分解产物

Tm5Bi3 YBi

计算时间

2022-02-08 22:00:22.595324

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: agm003373597).

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

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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 agm003373597
data_agm003373597
_cell_length_a     4.40504
_cell_length_b     7.60098
_cell_length_c     12.58907
_cell_angle_alpha  111.29722
_cell_angle_beta   90.00000
_cell_angle_gamma  106.84406
_cell_volume       373.25292
_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
  Y1 Y 0.04954 0.09908 0.78416 1.00000
  Y2 Y 0.95046 0.90092 0.21584 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.66389 0.32778 0.02813 1.00000
  Tm3 Tm 0.69968 0.39935 0.32729 1.00000
  Tm4 Tm 0.30032 0.60065 0.67271 1.00000
  Tm5 Tm 0.33611 0.67222 0.97187 1.00000
  Bi1 Bi 0.12339 0.24678 0.44546 1.00000
  Bi2 Bi 0.70042 0.40083 0.78103 1.00000
  Bi3 Bi 0.29958 0.59917 0.21897 1.00000
  Bi4 Bi 0.87661 0.75322 0.55454 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000

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