Th2Bi2Ru

Alexandria ALEX

Alex-ID: agm003404686 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Th2Bi2Ru

Alex-ID

agm003404686

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

312.69

Å³

晶胞参数 a

6.3002

晶胞参数 b

7.6651

晶胞参数 c

7.1503

α 角

83.96

β 角

90.00

γ 角

114.27

组成

元素组成（原子分数）

组成信息

化学式

Th2Bi2Ru

4.00 · 40.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.2940

eV/atom

形成能

-0.2683

eV/atom

校正后总能量

-66.4480

原始总能量

-66.4480

电子结构

间接带隙

0.0000

直接带隙

0.0466

费米能级态密度

6.9034

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2_2033_spg12

分解产物

Th3Bi4 Th2BiRu2 ThBi2

计算时间

2022-02-11 20:31:01.145060

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: agm003404686).

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 agm003404686
data_agm003404686
_cell_length_a     6.30017
_cell_length_b     7.66509
_cell_length_c     7.15026
_cell_angle_alpha  83.96072
_cell_angle_beta   90.00000
_cell_angle_gamma  114.26545
_cell_volume       312.68625
_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
  Th1 Th 0.18749 0.37498 0.92509 1.00000
  Th2 Th 0.81251 0.62502 0.07491 1.00000
  Th3 Th 0.53062 0.06123 0.24013 1.00000
  Th4 Th 0.46938 0.93877 0.75987 1.00000
  Bi1 Bi 0.71113 0.42226 0.53410 1.00000
  Bi2 Bi 0.28887 0.57774 0.46590 1.00000
  Bi3 Bi 0.99181 0.98363 0.71859 1.00000
  Bi4 Bi 0.00819 0.01637 0.28141 1.00000
  Ru1 Ru 0.34417 0.68834 0.08051 1.00000
  Ru2 Ru 0.65583 0.31166 0.91949 1.00000

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