Tm3(BiIr2)4

Alexandria ALEX

Alex-ID: agm008338809 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Tm3(BiIr2)4

Alex-ID

agm008338809

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

584.84

Å³

晶胞参数 a

9.3868

晶胞参数 b

9.3868

晶胞参数 c

9.3868

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Tm3(BiIr2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.4341

eV/atom

形成能

-0.0826

eV/atom

校正后总能量

-202.1314

原始总能量

-202.1314

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

25.7154

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C8_161_spg139

分解产物

Bi3Ir TmIr2 Ir

计算时间

2024-07-14 03:57:43.009472

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: agm008338809).

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 agm008338809
data_agm008338809
_cell_length_a     9.38680
_cell_length_b     9.38680
_cell_length_c     9.38680
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       584.83992
_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 0.27042 0.27042 0.72958 1.00000
  Tm2 Tm 0.72958 0.72958 0.27042 1.00000
  Tm3 Tm 0.72958 0.27042 0.27042 1.00000
  Tm4 Tm 0.27042 0.72958 0.72958 1.00000
  Tm5 Tm 0.27042 0.72958 0.27042 1.00000
  Tm6 Tm 0.72958 0.27042 0.72958 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
  Bi4 Bi 0.50000 0.00000 0.00000 1.00000
  Bi5 Bi 0.00000 0.50000 0.50000 1.00000
  Bi6 Bi 0.00000 0.50000 0.00000 1.00000
  Bi7 Bi 0.50000 0.00000 0.50000 1.00000
  Bi8 Bi 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.12098 0.12098 0.12098 1.00000
  Ir2 Ir 0.87902 0.87902 0.87902 1.00000
  Ir3 Ir 0.12098 0.63705 0.12098 1.00000
  Ir4 Ir 0.63705 0.12098 0.12098 1.00000
  Ir5 Ir 0.87902 0.36295 0.87902 1.00000
  Ir6 Ir 0.36295 0.87902 0.87902 1.00000
  Ir7 Ir 0.12098 0.12098 0.63705 1.00000
  Ir8 Ir 0.87902 0.87902 0.36295 1.00000
  Ir9 Ir 0.33443 0.33443 0.33443 1.00000
  Ir10 Ir 0.66557 0.66557 0.66557 1.00000
  Ir11 Ir 0.33443 0.99670 0.33443 1.00000
  Ir12 Ir 0.99670 0.33443 0.33443 1.00000
  Ir13 Ir 0.66557 0.00330 0.66557 1.00000
  Ir14 Ir 0.00330 0.66557 0.66557 1.00000
  Ir15 Ir 0.33443 0.33443 0.99670 1.00000
  Ir16 Ir 0.66557 0.66557 0.00330 1.00000

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