Tm5Bi3

Alexandria ALEX

Alex-ID: agm005283735 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Tm5Bi3

Alex-ID

agm005283735

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

912.76

Å³

晶胞参数 a

8.1610

晶胞参数 b

9.4362

晶胞参数 c

11.8526

α 角

90.00

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

Tm5Bi3

20.00 · 62.5%

12.00 · 37.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6233

eV/atom

校正后总能量

-155.9466

原始总能量

-155.9466

电子结构

间接带隙

0.0000

直接带隙

0.0138

费米能级态密度

23.9265

总磁矩

-0.0006

μB

其他信息

原型 ID

A3B5_59_spg62

分解产物

Tm5Bi3

计算时间

2024-10-08 15:38:16

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: agm005283735).

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 agm005283735
data_agm005283735
_cell_length_a     8.16103
_cell_length_b     9.43622
_cell_length_c     11.85255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       912.75640
_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 0.02180 0.25000 0.51090 1.00000
  Tm2 Tm 0.97820 0.75000 0.48910 1.00000
  Tm3 Tm 0.47820 0.75000 0.01090 1.00000
  Tm4 Tm 0.52180 0.25000 0.98910 1.00000
  Tm5 Tm 0.35374 0.25000 0.28312 1.00000
  Tm6 Tm 0.64626 0.75000 0.71688 1.00000
  Tm7 Tm 0.14626 0.75000 0.78312 1.00000
  Tm8 Tm 0.85374 0.25000 0.21688 1.00000
  Tm9 Tm 0.18651 0.25000 0.78310 1.00000
  Tm10 Tm 0.81349 0.75000 0.21690 1.00000
  Tm11 Tm 0.31349 0.75000 0.28310 1.00000
  Tm12 Tm 0.68651 0.25000 0.71690 1.00000
  Tm13 Tm 0.19176 0.06597 0.05848 1.00000
  Tm14 Tm 0.80824 0.93403 0.94152 1.00000
  Tm15 Tm 0.30824 0.93403 0.55848 1.00000
  Tm16 Tm 0.80824 0.56597 0.94152 1.00000
  Tm17 Tm 0.69176 0.06597 0.44152 1.00000
  Tm18 Tm 0.19176 0.43403 0.05848 1.00000
  Tm19 Tm 0.69176 0.43403 0.44152 1.00000
  Tm20 Tm 0.30824 0.56597 0.55848 1.00000
  Bi1 Bi 0.40280 0.25000 0.54324 1.00000
  Bi2 Bi 0.59720 0.75000 0.45676 1.00000
  Bi3 Bi 0.09720 0.75000 0.04324 1.00000
  Bi4 Bi 0.90280 0.25000 0.95676 1.00000
  Bi5 Bi 0.06522 0.00373 0.32505 1.00000
  Bi6 Bi 0.93478 0.99627 0.67495 1.00000
  Bi7 Bi 0.43478 0.99627 0.82505 1.00000
  Bi8 Bi 0.93478 0.50373 0.67495 1.00000
  Bi9 Bi 0.56522 0.00373 0.17495 1.00000
  Bi10 Bi 0.06522 0.49627 0.32505 1.00000
  Bi11 Bi 0.56522 0.49627 0.17495 1.00000
  Bi12 Bi 0.43478 0.50373 0.82505 1.00000

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